tert-butyl (3R,4S)-3-fluoro-4-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]piperidine-1-carboxylate

C20H29FN2O4 — CID 99770668

IUPACtert-butyl (3R,4S)-3-fluoro-4-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]piperidine-1-carboxylate
SMILESCOc1ccc([C@@H](C)NC(=O)[C@@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2F)cc1
InChIInChI=1S/C20H29FN2O4/c1-13(14-6-8-15(26-5)9-7-14)22-18(24)16-10-11-23(12-17(16)21)19(25)27-20(2,3)4/h6-9,13,16-17H,10-12H2,1-5H3,(H,22,24)/t13-,16-,17+/m1/s1
InChIKeyVNTIQFYBYUKNNC-XYPHTWIQSA-N
MW380.46 g/mol
LogP3.47
Rot. Bonds4

About tert-butyl (3R,4S)-3-fluoro-4-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]piperidine-1-carboxylate

tert-butyl (3R,4S)-3-fluoro-4-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 99770668) has the molecular formula C20H29FN2O4 and a molecular weight of 380.46 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-fluoro-4-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-fluoro-4-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]piperidine-1-carboxylate
PubChem CID99770668
Molecular FormulaC20H29FN2O4
Molecular Weight380.46 g/mol
Exact Mass380.21
IUPAC Nametert-butyl (3R,4S)-3-fluoro-4-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]piperidine-1-carboxylate
SMILESCOc1ccc([C@@H](C)NC(=O)[C@@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2F)cc1
InChIInChI=1S/C20H29FN2O4/c1-13(14-6-8-15(26-5)9-7-14)22-18(24)16-10-11-23(12-17(16)21)19(25)27-20(2,3)4/h6-9,13,16-17H,10-12H2,1-5H3,(H,22,24)/t13-,16-,17+/m1/s1
InChIKeyVNTIQFYBYUKNNC-XYPHTWIQSA-N
XLogP3.47
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3R,4S)-3-fluoro-4-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[1-(4-methoxyphenyl)ethylamino]methyl]piperidine-1-carboxylate
CID 113250404
tert-butyl 3-fluoro-4-(methylcarbamoyl)piperidine-1-carboxylate
CID 171487599
tert-butyl N-[(1S,2R)-2-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]cyclobutyl]carbamate
CID 42611530
tert-butyl N-[(2S)-2-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]azetidin-1-yl]carbamate
CID 51031274
tert-butyl 4-[[(1R)-1-phenylethyl]carbamoyl]piperidine-1-carboxylate
CID 7323759
tert-butyl 3-[1-(4-bromophenyl)ethylcarbamoyl]piperidine-1-carboxylate
CID 24515347
tert-butyl 3-(4-methoxyanilino)pyrrolidine-1-carboxylate
CID 11150503
tert-butyl 3-[hydroxy-(4-methoxyphenyl)methyl]piperidine-1-carboxylate
CID 73304645
tert-butyl 4-[bis(4-methoxyphenyl)methyl]piperazine-1-carboxylate
CID 171985225
(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(1S)-1-phenylethyl]amino]piperidine-4-carboxylic acid
CID 118136318
tert-butyl 4-fluoro-2-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]piperidine-1-carboxylate
CID 71187534
N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide
CID 97105682

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-fluoro-4-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-fluoro-4-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]piperidine-1-carboxylate (CID 99770668) is tert-butyl (3R,4S)-3-fluoro-4-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-fluoro-4-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-fluoro-4-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]piperidine-1-carboxylate is COc1ccc([C@@H](C)NC(=O)[C@@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2F)cc1.
What is the InChIKey of tert-butyl (3R,4S)-3-fluoro-4-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is VNTIQFYBYUKNNC-XYPHTWIQSA-N. The full InChI is InChI=1S/C20H29FN2O4/c1-13(14-6-8-15(26-5)9-7-14)22-18(24)16-10-11-23(12-17(16)21)19(25)27-20(2,3)4/h6-9,13,16-17H,10-12H2,1-5H3,(H,22,24)/t13-,16-,17+/m1/s1.
What are the key properties of tert-butyl (3R,4S)-3-fluoro-4-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]piperidine-1-carboxylate?
tert-butyl (3R,4S)-3-fluoro-4-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 380.46 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-fluoro-4-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 99770668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).