(3S)-1-[[(4S,5R)-5-amino-4-(2,4-dichlorophenyl)cyclohexen-1-yl]methyl]piperidine-3-carboxylic acid

C19H24Cl2N2O2 — CID 68769938

IUPAC(3S)-1-[[(4S,5R)-5-amino-4-(2,4-dichlorophenyl)cyclohexen-1-yl]methyl]piperidine-3-carboxylic acid
SMILESN[C@@H]1CC(CN2CCC[C@H](C(=O)O)C2)=CC[C@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H24Cl2N2O2/c20-14-4-6-15(17(21)9-14)16-5-3-12(8-18(16)22)10-23-7-1-2-13(11-23)19(24)25/h3-4,6,9,13,16,18H,1-2,5,7-8,10-11,22H2,(H,24,25)/t13-,16-,18+/m0/s1
InChIKeyKPZYCJYDAVLKQS-QANKJYHBSA-N
MW383.32 g/mol
LogP3.92
Rot. Bonds4

About (3S)-1-[[(4S,5R)-5-amino-4-(2,4-dichlorophenyl)cyclohexen-1-yl]methyl]piperidine-3-carboxylic acid

(3S)-1-[[(4S,5R)-5-amino-4-(2,4-dichlorophenyl)cyclohexen-1-yl]methyl]piperidine-3-carboxylic acid (PubChem CID 68769938) has the molecular formula C19H24Cl2N2O2 and a molecular weight of 383.32 g/mol. Its IUPAC name is (3S)-1-[[(4S,5R)-5-amino-4-(2,4-dichlorophenyl)cyclohexen-1-yl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[[(4S,5R)-5-amino-4-(2,4-dichlorophenyl)cyclohexen-1-yl]methyl]piperidine-3-carboxylic acid
PubChem CID68769938
Molecular FormulaC19H24Cl2N2O2
Molecular Weight383.32 g/mol
Exact Mass382.12
IUPAC Name(3S)-1-[[(4S,5R)-5-amino-4-(2,4-dichlorophenyl)cyclohexen-1-yl]methyl]piperidine-3-carboxylic acid
SMILESN[C@@H]1CC(CN2CCC[C@H](C(=O)O)C2)=CC[C@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H24Cl2N2O2/c20-14-4-6-15(17(21)9-14)16-5-3-12(8-18(16)22)10-23-7-1-2-13(11-23)19(24)25/h3-4,6,9,13,16,18H,1-2,5,7-8,10-11,22H2,(H,24,25)/t13-,16-,18+/m0/s1
InChIKeyKPZYCJYDAVLKQS-QANKJYHBSA-N
XLogP3.92
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.32
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-[(4-chloro-2-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 24904832
1-[2-(2,4-dichlorophenoxy)ethyl]piperidine-3-carboxylic acid
CID 43440816
1-[(2-chloro-6-hydroxyphenyl)methyl]piperidine-3-carboxylic acid
CID 114322169
1-[[5-(2,4-dichloroanilino)-1,3,4-thiadiazol-2-yl]methyl]piperidine-3-carboxylic acid
CID 170458661
(3S)-1-[(2-chloro-6-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 24905028
(3R)-1-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid
CID 40647229
1-[2-(2,4-dichlorophenyl)-2-oxoethyl]piperidine-3-carboxamide
CID 43228705
N-cyclopropyl-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 43921942
(3S)-1-[(2,5-difluorophenyl)methyl]piperidine-3-carboxylic acid
CID 24904996
(3S)-1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 28875744
1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 51063843
1-[(4-tert-butylphenyl)methyl]piperidine-3-carboxylic acid
CID 3997008

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[(4S,5R)-5-amino-4-(2,4-dichlorophenyl)cyclohexen-1-yl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[[(4S,5R)-5-amino-4-(2,4-dichlorophenyl)cyclohexen-1-yl]methyl]piperidine-3-carboxylic acid (CID 68769938) is (3S)-1-[[(4S,5R)-5-amino-4-(2,4-dichlorophenyl)cyclohexen-1-yl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[[(4S,5R)-5-amino-4-(2,4-dichlorophenyl)cyclohexen-1-yl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[[(4S,5R)-5-amino-4-(2,4-dichlorophenyl)cyclohexen-1-yl]methyl]piperidine-3-carboxylic acid is N[C@@H]1CC(CN2CCC[C@H](C(=O)O)C2)=CC[C@H]1c1ccc(Cl)cc1Cl.
What is the InChIKey of (3S)-1-[[(4S,5R)-5-amino-4-(2,4-dichlorophenyl)cyclohexen-1-yl]methyl]piperidine-3-carboxylic acid?
The InChIKey is KPZYCJYDAVLKQS-QANKJYHBSA-N. The full InChI is InChI=1S/C19H24Cl2N2O2/c20-14-4-6-15(17(21)9-14)16-5-3-12(8-18(16)22)10-23-7-1-2-13(11-23)19(24)25/h3-4,6,9,13,16,18H,1-2,5,7-8,10-11,22H2,(H,24,25)/t13-,16-,18+/m0/s1.
What are the key properties of (3S)-1-[[(4S,5R)-5-amino-4-(2,4-dichlorophenyl)cyclohexen-1-yl]methyl]piperidine-3-carboxylic acid?
(3S)-1-[[(4S,5R)-5-amino-4-(2,4-dichlorophenyl)cyclohexen-1-yl]methyl]piperidine-3-carboxylic acid has a molecular weight of 383.32 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[(4S,5R)-5-amino-4-(2,4-dichlorophenyl)cyclohexen-1-yl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 68769938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).