tert-butyl (3S)-3-[(3S)-3-amino-4-methoxy-2-oxobutyl]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate

C22H33ClN2O4 — CID 158561994

IUPACtert-butyl (3S)-3-[(3S)-3-amino-4-methoxy-2-oxobutyl]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate
SMILESCOC[C@H](N)C(=O)C[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H33ClN2O4/c1-21(2,3)29-20(27)25-11-5-10-22(15-25,13-19(26)18(24)14-28-4)12-16-6-8-17(23)9-7-16/h6-9,18H,5,10-15,24H2,1-4H3/t18-,22-/m0/s1
InChIKeyGZZYDNHJUCHYNS-AVRDEDQJSA-N
MW424.97 g/mol
LogP3.83
Rot. Bonds7

About tert-butyl (3S)-3-[(3S)-3-amino-4-methoxy-2-oxobutyl]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[(3S)-3-amino-4-methoxy-2-oxobutyl]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate (PubChem CID 158561994) has the molecular formula C22H33ClN2O4 and a molecular weight of 424.97 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(3S)-3-amino-4-methoxy-2-oxobutyl]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(3S)-3-amino-4-methoxy-2-oxobutyl]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate
PubChem CID158561994
Molecular FormulaC22H33ClN2O4
Molecular Weight424.97 g/mol
Exact Mass424.21
IUPAC Nametert-butyl (3S)-3-[(3S)-3-amino-4-methoxy-2-oxobutyl]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate
SMILESCOC[C@H](N)C(=O)C[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H33ClN2O4/c1-21(2,3)29-20(27)25-11-5-10-22(15-25,13-19(26)18(24)14-28-4)12-16-6-8-17(23)9-7-16/h6-9,18H,5,10-15,24H2,1-4H3/t18-,22-/m0/s1
InChIKeyGZZYDNHJUCHYNS-AVRDEDQJSA-N
XLogP3.83
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.97
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S)-3-amino-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate
CID 146631053
tert-butyl (3S)-3-benzyl-3-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 11792947
tert-butyl (3S)-3-benzyl-3-[2-(ethylamino)-2-oxoethyl]piperidine-1-carboxylate
CID 10808505
(3R)-3-[(2-amino-3-methoxypropanoyl)amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylic acid
CID 146584115
(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylic acid
CID 146584112
tert-butyl (3S)-3-(4-chlorophenyl)-3-(2-hydroxyethyl)piperidine-1-carboxylate
CID 70883065
tert-butyl (3R)-3-[(4-chlorophenyl)methyl]-3-[[2-[[hydroxy(prop-2-enoxy)methyl]amino]-3-methoxypropanoyl]-methylamino]piperidine-1-carboxylate
CID 146630282
tert-butyl 6-(4-chlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59256002
(3S)-3-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(1S)-1-phenylethanamine
CID 118704803
tert-butyl 3-acetyl-3-benzylpiperidine-1-carboxylate
CID 20592687
tert-butyl (3S)-3-(4-chlorophenyl)-3-[2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethyl]piperidine-1-carboxylate
CID 70883066
tert-butyl 3-(aminomethyl)-3-[(3-chloro-2-fluorophenyl)methyl]piperidine-1-carboxylate
CID 114280713

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(3S)-3-amino-4-methoxy-2-oxobutyl]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(3S)-3-amino-4-methoxy-2-oxobutyl]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate (CID 158561994) is tert-butyl (3S)-3-[(3S)-3-amino-4-methoxy-2-oxobutyl]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(3S)-3-amino-4-methoxy-2-oxobutyl]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(3S)-3-amino-4-methoxy-2-oxobutyl]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate is COC[C@H](N)C(=O)C[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-[(3S)-3-amino-4-methoxy-2-oxobutyl]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate?
The InChIKey is GZZYDNHJUCHYNS-AVRDEDQJSA-N. The full InChI is InChI=1S/C22H33ClN2O4/c1-21(2,3)29-20(27)25-11-5-10-22(15-25,13-19(26)18(24)14-28-4)12-16-6-8-17(23)9-7-16/h6-9,18H,5,10-15,24H2,1-4H3/t18-,22-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(3S)-3-amino-4-methoxy-2-oxobutyl]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[(3S)-3-amino-4-methoxy-2-oxobutyl]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate has a molecular weight of 424.97 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(3S)-3-amino-4-methoxy-2-oxobutyl]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 158561994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).