tert-butyl 4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate

C29H37ClN2O3 — CID 146584431

IUPACtert-butyl 4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)CC(C(=O)N1CCC[C@@](N)(Cc2ccc(Cl)cc2)C1)[C@@H]1CCc2ccccc21
InChIInChI=1S/C29H37ClN2O3/c1-28(2,3)35-26(33)17-25(24-14-11-21-7-4-5-8-23(21)24)27(34)32-16-6-15-29(31,19-32)18-20-9-12-22(30)13-10-20/h4-5,7-10,12-13,24-25H,6,11,14-19,31H2,1-3H3/t24-,25?,29-/m1/s1
InChIKeyYSAQKYGWPPMYDS-AYHKJLPISA-N
MW497.08 g/mol
LogP5.28
Rot. Bonds6

About tert-butyl 4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate

tert-butyl 4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate (PubChem CID 146584431) has the molecular formula C29H37ClN2O3 and a molecular weight of 497.08 g/mol. Its IUPAC name is tert-butyl 4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate
PubChem CID146584431
Molecular FormulaC29H37ClN2O3
Molecular Weight497.08 g/mol
Exact Mass496.25
IUPAC Nametert-butyl 4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)CC(C(=O)N1CCC[C@@](N)(Cc2ccc(Cl)cc2)C1)[C@@H]1CCc2ccccc21
InChIInChI=1S/C29H37ClN2O3/c1-28(2,3)35-26(33)17-25(24-14-11-21-7-4-5-8-23(21)24)27(34)32-16-6-15-29(31,19-32)18-20-9-12-22(30)13-10-20/h4-5,7-10,12-13,24-25H,6,11,14-19,31H2,1-3H3/t24-,25?,29-/m1/s1
InChIKeyYSAQKYGWPPMYDS-AYHKJLPISA-N
XLogP5.28
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.08
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2,2,2-trifluoroacetyl) (3S)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate
CID 146584240
(3S)-4-[[(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-3-(4-chlorophenyl)propyl]-methylamino]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid
CID 146583875
4-[[2-[[2-(2-aminopropanoylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-3-(4-chlorophenyl)propyl]-methylamino]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid
CID 146583876
4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid
CID 146583918
4-[3-Amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid
CID 146583921
(3S)-4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid
CID 146584127
4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid
CID 146584130
4-[3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid
CID 146584132
(3S)-4-[(3R)-3-[[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid
CID 146584162
4-[(3R)-3-[[(4S)-3-(2-aminopropanoyl)-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid
CID 146584169
4-[3-[[3-(2-aminopropanoyl)-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid
CID 146584173
(3R)-3-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]carbamoyl]pentanoic acid
CID 146584219

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate?
The IUPAC name of tert-butyl 4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate (CID 146584431) is tert-butyl 4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate.
What is the SMILES notation for tert-butyl 4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate?
The canonical SMILES for tert-butyl 4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate is CC(C)(C)OC(=O)CC(C(=O)N1CCC[C@@](N)(Cc2ccc(Cl)cc2)C1)[C@@H]1CCc2ccccc21.
What is the InChIKey of tert-butyl 4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate?
The InChIKey is YSAQKYGWPPMYDS-AYHKJLPISA-N. The full InChI is InChI=1S/C29H37ClN2O3/c1-28(2,3)35-26(33)17-25(24-14-11-21-7-4-5-8-23(21)24)27(34)32-16-6-15-29(31,19-32)18-20-9-12-22(30)13-10-20/h4-5,7-10,12-13,24-25H,6,11,14-19,31H2,1-3H3/t24-,25?,29-/m1/s1.
What are the key properties of tert-butyl 4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate?
tert-butyl 4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate has a molecular weight of 497.08 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate is sourced from PubChem (CID 146584431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).