(3S,4R)-4-(benzylamino)piperidine-1,3-dicarboxylic acid

C14H18N2O4 — CID 90844660

IUPAC(3S,4R)-4-(benzylamino)piperidine-1,3-dicarboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)O)CC[C@H]1NCc1ccccc1
InChIInChI=1S/C14H18N2O4/c17-13(18)11-9-16(14(19)20)7-6-12(11)15-8-10-4-2-1-3-5-10/h1-5,11-12,15H,6-9H2,(H,17,18)(H,19,20)/t11-,12+/m0/s1
InChIKeyHKPJCASSSMJQBN-NWDGAFQWSA-N
MW278.31 g/mol
LogP1.23
Rot. Bonds4

About (3S,4R)-4-(benzylamino)piperidine-1,3-dicarboxylic acid

(3S,4R)-4-(benzylamino)piperidine-1,3-dicarboxylic acid (PubChem CID 90844660) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is (3S,4R)-4-(benzylamino)piperidine-1,3-dicarboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(benzylamino)piperidine-1,3-dicarboxylic acid
PubChem CID90844660
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name(3S,4R)-4-(benzylamino)piperidine-1,3-dicarboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)O)CC[C@H]1NCc1ccccc1
InChIInChI=1S/C14H18N2O4/c17-13(18)11-9-16(14(19)20)7-6-12(11)15-8-10-4-2-1-3-5-10/h1-5,11-12,15H,6-9H2,(H,17,18)(H,19,20)/t11-,12+/m0/s1
InChIKeyHKPJCASSSMJQBN-NWDGAFQWSA-N
XLogP1.23
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(benzylamino)piperidine-1,3-dicarboxylic acid?
The IUPAC name of (3S,4R)-4-(benzylamino)piperidine-1,3-dicarboxylic acid (CID 90844660) is (3S,4R)-4-(benzylamino)piperidine-1,3-dicarboxylic acid.
What is the SMILES notation for (3S,4R)-4-(benzylamino)piperidine-1,3-dicarboxylic acid?
The canonical SMILES for (3S,4R)-4-(benzylamino)piperidine-1,3-dicarboxylic acid is O=C(O)[C@H]1CN(C(=O)O)CC[C@H]1NCc1ccccc1.
What is the InChIKey of (3S,4R)-4-(benzylamino)piperidine-1,3-dicarboxylic acid?
The InChIKey is HKPJCASSSMJQBN-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H18N2O4/c17-13(18)11-9-16(14(19)20)7-6-12(11)15-8-10-4-2-1-3-5-10/h1-5,11-12,15H,6-9H2,(H,17,18)(H,19,20)/t11-,12+/m0/s1.
What are the key properties of (3S,4R)-4-(benzylamino)piperidine-1,3-dicarboxylic acid?
(3S,4R)-4-(benzylamino)piperidine-1,3-dicarboxylic acid has a molecular weight of 278.31 g/mol, XLogP of 1.23, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(benzylamino)piperidine-1,3-dicarboxylic acid is sourced from PubChem (CID 90844660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).