2-[[(3S)-1-benzylpiperidin-3-yl]methyl]-2-hydroxypropanedioic acid

C16H21NO5 — CID 174346331

IUPAC2-[[(3S)-1-benzylpiperidin-3-yl]methyl]-2-hydroxypropanedioic acid
SMILESO=C(O)C(O)(C[C@@H]1CCCN(Cc2ccccc2)C1)C(=O)O
InChIInChI=1S/C16H21NO5/c18-14(19)16(22,15(20)21)9-13-7-4-8-17(11-13)10-12-5-2-1-3-6-12/h1-3,5-6,13,22H,4,7-11H2,(H,18,19)(H,20,21)/t13-/m0/s1
InChIKeyTZUOCLFLJZZXOI-ZDUSSCGKSA-N
MW307.35 g/mol
LogP1.19
Rot. Bonds6

About 2-[[(3S)-1-benzylpiperidin-3-yl]methyl]-2-hydroxypropanedioic acid

2-[[(3S)-1-benzylpiperidin-3-yl]methyl]-2-hydroxypropanedioic acid (PubChem CID 174346331) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-[[(3S)-1-benzylpiperidin-3-yl]methyl]-2-hydroxypropanedioic acid.

Molecular Properties

Compound Name2-[[(3S)-1-benzylpiperidin-3-yl]methyl]-2-hydroxypropanedioic acid
PubChem CID174346331
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name2-[[(3S)-1-benzylpiperidin-3-yl]methyl]-2-hydroxypropanedioic acid
SMILESO=C(O)C(O)(C[C@@H]1CCCN(Cc2ccccc2)C1)C(=O)O
InChIInChI=1S/C16H21NO5/c18-14(19)16(22,15(20)21)9-13-7-4-8-17(11-13)10-12-5-2-1-3-6-12/h1-3,5-6,13,22H,4,7-11H2,(H,18,19)(H,20,21)/t13-/m0/s1
InChIKeyTZUOCLFLJZZXOI-ZDUSSCGKSA-N
XLogP1.19
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[(3R)-1-benzylpiperidin-3-yl]acetic acid
CID 86313785
1-benzyl-3-(chloromethyl)piperidine;hydrochloride
CID 53433579
2-amino-2-(1-benzylpiperidin-3-yl)propanoic acid
CID 82624230
N-[(1-benzylpiperidin-3-yl)methyl]acetamide
CID 10444612
[(3R)-1-benzylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 756196
azepan-1-yl-[(3R)-1-benzylpiperidin-3-yl]methanone
CID 756185
2-amino-N-[[(3S)-1-benzylpiperidin-3-yl]methyl]acetamide
CID 96553013
1-benzylpiperidine-3-carbonyl chloride
CID 22006205
3-(1-benzylazepan-4-yl)propanoic acid
CID 82624039
3-[(3S)-1-benzylpiperidin-3-yl]propanal
CID 129365350
N-[[(3S)-1-benzylpiperidin-3-yl]methyl]-2-chloro-N-cyclopropylacetamide
CID 96553005
1-[(1-benzylpiperidin-3-yl)methyl]-3-phenylurea
CID 47081886

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-1-benzylpiperidin-3-yl]methyl]-2-hydroxypropanedioic acid?
The IUPAC name of 2-[[(3S)-1-benzylpiperidin-3-yl]methyl]-2-hydroxypropanedioic acid (CID 174346331) is 2-[[(3S)-1-benzylpiperidin-3-yl]methyl]-2-hydroxypropanedioic acid.
What is the SMILES notation for 2-[[(3S)-1-benzylpiperidin-3-yl]methyl]-2-hydroxypropanedioic acid?
The canonical SMILES for 2-[[(3S)-1-benzylpiperidin-3-yl]methyl]-2-hydroxypropanedioic acid is O=C(O)C(O)(C[C@@H]1CCCN(Cc2ccccc2)C1)C(=O)O.
What is the InChIKey of 2-[[(3S)-1-benzylpiperidin-3-yl]methyl]-2-hydroxypropanedioic acid?
The InChIKey is TZUOCLFLJZZXOI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21NO5/c18-14(19)16(22,15(20)21)9-13-7-4-8-17(11-13)10-12-5-2-1-3-6-12/h1-3,5-6,13,22H,4,7-11H2,(H,18,19)(H,20,21)/t13-/m0/s1.
What are the key properties of 2-[[(3S)-1-benzylpiperidin-3-yl]methyl]-2-hydroxypropanedioic acid?
2-[[(3S)-1-benzylpiperidin-3-yl]methyl]-2-hydroxypropanedioic acid has a molecular weight of 307.35 g/mol, XLogP of 1.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-1-benzylpiperidin-3-yl]methyl]-2-hydroxypropanedioic acid is sourced from PubChem (CID 174346331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).