4-[3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid

C25H29ClN2O3 — CID 146584132

IUPAC4-[3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid
SMILESNC1(Cc2ccc(Cl)cc2)CCCN(C(=O)C(CC(=O)O)[C@H]2CCc3ccccc32)C1
InChIInChI=1S/C25H29ClN2O3/c26-19-9-6-17(7-10-19)15-25(27)12-3-13-28(16-25)24(31)22(14-23(29)30)21-11-8-18-4-1-2-5-20(18)21/h1-2,4-7,9-10,21-22H,3,8,11-16,27H2,(H,29,30)/t21-,22?,25?/m0/s1
InChIKeyDCKPSIVMARWXBE-LBXYRFPKSA-N
MW440.97 g/mol
LogP4.02
Rot. Bonds6

About 4-[3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid

4-[3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid (PubChem CID 146584132) has the molecular formula C25H29ClN2O3 and a molecular weight of 440.97 g/mol. Its IUPAC name is 4-[3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid
PubChem CID146584132
Molecular FormulaC25H29ClN2O3
Molecular Weight440.97 g/mol
Exact Mass440.19
IUPAC Name4-[3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid
SMILESNC1(Cc2ccc(Cl)cc2)CCCN(C(=O)C(CC(=O)O)[C@H]2CCc3ccccc32)C1
InChIInChI=1S/C25H29ClN2O3/c26-19-9-6-17(7-10-19)15-25(27)12-3-13-28(16-25)24(31)22(14-23(29)30)21-11-8-18-4-1-2-5-20(18)21/h1-2,4-7,9-10,21-22H,3,8,11-16,27H2,(H,29,30)/t21-,22?,25?/m0/s1
InChIKeyDCKPSIVMARWXBE-LBXYRFPKSA-N
XLogP4.02
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.97
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid (CID 146584132) is 4-[3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid is NC1(Cc2ccc(Cl)cc2)CCCN(C(=O)C(CC(=O)O)[C@H]2CCc3ccccc32)C1.
What is the InChIKey of 4-[3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid?
The InChIKey is DCKPSIVMARWXBE-LBXYRFPKSA-N. The full InChI is InChI=1S/C25H29ClN2O3/c26-19-9-6-17(7-10-19)15-25(27)12-3-13-28(16-25)24(31)22(14-23(29)30)21-11-8-18-4-1-2-5-20(18)21/h1-2,4-7,9-10,21-22H,3,8,11-16,27H2,(H,29,30)/t21-,22?,25?/m0/s1.
What are the key properties of 4-[3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid?
4-[3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid has a molecular weight of 440.97 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 146584132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).