tert-butyl (3R)-4-amino-3-fluoropiperidine-1-carboxylate;tert-butyl (3S)-3-fluoro-4-[2-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidine-1-carboxylate

C41H57F2N5O8 — CID 162012762

IUPACtert-butyl (3R)-4-amino-3-fluoropiperidine-1-carboxylate;tert-butyl (3S)-3-fluoro-4-[2-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N)[C@H](F)C1.COc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)CC4CCN(C(=O)OC(C)(C)C)C[C@H]4F)cn3)CC2)cc1
InChIInChI=1S/C31H38FN3O6.C10H19FN2O2/c1-31(2,3)41-30(39)35-16-13-22(25(32)19-35)17-27(36)23-7-10-26(33-18-23)29(38)34-14-11-21(12-15-34)28(37)20-5-8-24(40-4)9-6-20;1-10(2,3)15-9(14)13-5-4-8(12)7(11)6-13/h5-10,18,21-22,25H,11-17,19H2,1-4H3;7-8H,4-6,12H2,1-3H3/t22?,25-;7-,8?/m11/s1
InChIKeyYTRQGJWGCAIRSP-YHWIURBTSA-N
MW785.93 g/mol
LogP6.29
Rot. Bonds7

About tert-butyl (3R)-4-amino-3-fluoropiperidine-1-carboxylate;tert-butyl (3S)-3-fluoro-4-[2-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidine-1-carboxylate

tert-butyl (3R)-4-amino-3-fluoropiperidine-1-carboxylate;tert-butyl (3S)-3-fluoro-4-[2-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 162012762) has the molecular formula C41H57F2N5O8 and a molecular weight of 785.93 g/mol. Its IUPAC name is tert-butyl (3R)-4-amino-3-fluoropiperidine-1-carboxylate;tert-butyl (3S)-3-fluoro-4-[2-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-amino-3-fluoropiperidine-1-carboxylate;tert-butyl (3S)-3-fluoro-4-[2-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidine-1-carboxylate
PubChem CID162012762
Molecular FormulaC41H57F2N5O8
Molecular Weight785.93 g/mol
Exact Mass785.42
IUPAC Nametert-butyl (3R)-4-amino-3-fluoropiperidine-1-carboxylate;tert-butyl (3S)-3-fluoro-4-[2-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N)[C@H](F)C1.COc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)CC4CCN(C(=O)OC(C)(C)C)C[C@H]4F)cn3)CC2)cc1
InChIInChI=1S/C31H38FN3O6.C10H19FN2O2/c1-31(2,3)41-30(39)35-16-13-22(25(32)19-35)17-27(36)23-7-10-26(33-18-23)29(38)34-14-11-21(12-15-34)28(37)20-5-8-24(40-4)9-6-20;1-10(2,3)15-9(14)13-5-4-8(12)7(11)6-13/h5-10,18,21-22,25H,11-17,19H2,1-4H3;7-8H,4-6,12H2,1-3H3/t22?,25-;7-,8?/m11/s1
InChIKeyYTRQGJWGCAIRSP-YHWIURBTSA-N
XLogP6.29
TPSA161.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.93
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (3R)-4-amino-3-fluoropiperidine-1-carboxylate;tert-butyl (3S)-3-fluoro-4-[2-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3S)-3-fluoro-4-[2-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidine-1-carboxylate
CID 58073237
2-[(3S)-3-fluoropiperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone
CID 58073200
2-[(3S)-3-fluoro-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone
CID 58073404
3-[[(3R)-3-fluoro-4-[2-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
CID 158124699
2-[(3R,5S)-3,5-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone
CID 161466612
1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanone
CID 58073229
2-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-1-[6-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone
CID 58073222
2-[6-(4-fluorophenyl)sulfonyl-3-pyridinyl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone
CID 58073326
(4-methoxyphenyl)-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]methanone
CID 24688123
2-[4-(3,5-difluorophenoxy)cyclohexyl]-1-[5-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-2-pyridinyl]ethanone
CID 58073553
(4-methoxyphenyl)-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]methanone
CID 25475529
4-[[5-[2-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]-2-pyridinyl]oxy]benzonitrile
CID 58073183

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-amino-3-fluoropiperidine-1-carboxylate;tert-butyl (3S)-3-fluoro-4-[2-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-amino-3-fluoropiperidine-1-carboxylate;tert-butyl (3S)-3-fluoro-4-[2-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidine-1-carboxylate (CID 162012762) is tert-butyl (3R)-4-amino-3-fluoropiperidine-1-carboxylate;tert-butyl (3S)-3-fluoro-4-[2-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-amino-3-fluoropiperidine-1-carboxylate;tert-butyl (3S)-3-fluoro-4-[2-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-amino-3-fluoropiperidine-1-carboxylate;tert-butyl (3S)-3-fluoro-4-[2-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N)[C@H](F)C1.COc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)CC4CCN(C(=O)OC(C)(C)C)C[C@H]4F)cn3)CC2)cc1.
What is the InChIKey of tert-butyl (3R)-4-amino-3-fluoropiperidine-1-carboxylate;tert-butyl (3S)-3-fluoro-4-[2-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidine-1-carboxylate?
The InChIKey is YTRQGJWGCAIRSP-YHWIURBTSA-N. The full InChI is InChI=1S/C31H38FN3O6.C10H19FN2O2/c1-31(2,3)41-30(39)35-16-13-22(25(32)19-35)17-27(36)23-7-10-26(33-18-23)29(38)34-14-11-21(12-15-34)28(37)20-5-8-24(40-4)9-6-20;1-10(2,3)15-9(14)13-5-4-8(12)7(11)6-13/h5-10,18,21-22,25H,11-17,19H2,1-4H3;7-8H,4-6,12H2,1-3H3/t22?,25-;7-,8?/m11/s1.
What are the key properties of tert-butyl (3R)-4-amino-3-fluoropiperidine-1-carboxylate;tert-butyl (3S)-3-fluoro-4-[2-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidine-1-carboxylate?
tert-butyl (3R)-4-amino-3-fluoropiperidine-1-carboxylate;tert-butyl (3S)-3-fluoro-4-[2-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 785.93 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-amino-3-fluoropiperidine-1-carboxylate;tert-butyl (3S)-3-fluoro-4-[2-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 162012762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).