(1R,5S)-3-[1-(4-chlorophenyl)piperidin-4-yl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid

C18H21ClN2O4 — CID 135097648

IUPAC(1R,5S)-3-[1-(4-chlorophenyl)piperidin-4-yl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
SMILESO=C(O)[C@@]12CN(C3CCN(c4ccc(Cl)cc4)CC3)C[C@]1(C(=O)O)C2
InChIInChI=1S/C18H21ClN2O4/c19-12-1-3-13(4-2-12)20-7-5-14(6-8-20)21-10-17(15(22)23)9-18(17,11-21)16(24)25/h1-4,14H,5-11H2,(H,22,23)(H,24,25)/t17-,18+
InChIKeyJYVSLFCQNLKBOX-HDICACEKSA-N
MW364.83 g/mol
LogP2.17
Rot. Bonds4

About (1R,5S)-3-[1-(4-chlorophenyl)piperidin-4-yl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid

(1R,5S)-3-[1-(4-chlorophenyl)piperidin-4-yl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid (PubChem CID 135097648) has the molecular formula C18H21ClN2O4 and a molecular weight of 364.83 g/mol. Its IUPAC name is (1R,5S)-3-[1-(4-chlorophenyl)piperidin-4-yl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid.

Molecular Properties

Compound Name(1R,5S)-3-[1-(4-chlorophenyl)piperidin-4-yl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
PubChem CID135097648
Molecular FormulaC18H21ClN2O4
Molecular Weight364.83 g/mol
Exact Mass364.12
IUPAC Name(1R,5S)-3-[1-(4-chlorophenyl)piperidin-4-yl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
SMILESO=C(O)[C@@]12CN(C3CCN(c4ccc(Cl)cc4)CC3)C[C@]1(C(=O)O)C2
InChIInChI=1S/C18H21ClN2O4/c19-12-1-3-13(4-2-12)20-7-5-14(6-8-20)21-10-17(15(22)23)9-18(17,11-21)16(24)25/h1-4,14H,5-11H2,(H,22,23)(H,24,25)/t17-,18+
InChIKeyJYVSLFCQNLKBOX-HDICACEKSA-N
XLogP2.17
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[1-(4-chlorophenyl)piperidin-4-yl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
The IUPAC name of (1R,5S)-3-[1-(4-chlorophenyl)piperidin-4-yl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid (CID 135097648) is (1R,5S)-3-[1-(4-chlorophenyl)piperidin-4-yl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid.
What is the SMILES notation for (1R,5S)-3-[1-(4-chlorophenyl)piperidin-4-yl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
The canonical SMILES for (1R,5S)-3-[1-(4-chlorophenyl)piperidin-4-yl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid is O=C(O)[C@@]12CN(C3CCN(c4ccc(Cl)cc4)CC3)C[C@]1(C(=O)O)C2.
What is the InChIKey of (1R,5S)-3-[1-(4-chlorophenyl)piperidin-4-yl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
The InChIKey is JYVSLFCQNLKBOX-HDICACEKSA-N. The full InChI is InChI=1S/C18H21ClN2O4/c19-12-1-3-13(4-2-12)20-7-5-14(6-8-20)21-10-17(15(22)23)9-18(17,11-21)16(24)25/h1-4,14H,5-11H2,(H,22,23)(H,24,25)/t17-,18+.
What are the key properties of (1R,5S)-3-[1-(4-chlorophenyl)piperidin-4-yl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
(1R,5S)-3-[1-(4-chlorophenyl)piperidin-4-yl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid has a molecular weight of 364.83 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[1-(4-chlorophenyl)piperidin-4-yl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid is sourced from PubChem (CID 135097648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).