(3S,4S)-3-[(2-chloroacetyl)amino]-4-hydroxypiperidine-1-carboxylic acid

C8H13ClN2O4 — CID 139510459

IUPAC(3S,4S)-3-[(2-chloroacetyl)amino]-4-hydroxypiperidine-1-carboxylic acid
SMILESO=C(CCl)N[C@H]1CN(C(=O)O)CC[C@@H]1O
InChIInChI=1S/C8H13ClN2O4/c9-3-7(13)10-5-4-11(8(14)15)2-1-6(5)12/h5-6,12H,1-4H2,(H,10,13)(H,14,15)/t5-,6-/m0/s1
InChIKeyOBCAGOSWABABQP-WDSKDSINSA-N
MW236.65 g/mol
LogP-0.55
Rot. Bonds2

About (3S,4S)-3-[(2-chloroacetyl)amino]-4-hydroxypiperidine-1-carboxylic acid

(3S,4S)-3-[(2-chloroacetyl)amino]-4-hydroxypiperidine-1-carboxylic acid (PubChem CID 139510459) has the molecular formula C8H13ClN2O4 and a molecular weight of 236.65 g/mol. Its IUPAC name is (3S,4S)-3-[(2-chloroacetyl)amino]-4-hydroxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-3-[(2-chloroacetyl)amino]-4-hydroxypiperidine-1-carboxylic acid
PubChem CID139510459
Molecular FormulaC8H13ClN2O4
Molecular Weight236.65 g/mol
Exact Mass236.06
IUPAC Name(3S,4S)-3-[(2-chloroacetyl)amino]-4-hydroxypiperidine-1-carboxylic acid
SMILESO=C(CCl)N[C@H]1CN(C(=O)O)CC[C@@H]1O
InChIInChI=1S/C8H13ClN2O4/c9-3-7(13)10-5-4-11(8(14)15)2-1-6(5)12/h5-6,12H,1-4H2,(H,10,13)(H,14,15)/t5-,6-/m0/s1
InChIKeyOBCAGOSWABABQP-WDSKDSINSA-N
XLogP-0.55
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.65
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[(2-chloroacetyl)amino]-4-hydroxypiperidine-1-carboxylic acid?
The IUPAC name of (3S,4S)-3-[(2-chloroacetyl)amino]-4-hydroxypiperidine-1-carboxylic acid (CID 139510459) is (3S,4S)-3-[(2-chloroacetyl)amino]-4-hydroxypiperidine-1-carboxylic acid.
What is the SMILES notation for (3S,4S)-3-[(2-chloroacetyl)amino]-4-hydroxypiperidine-1-carboxylic acid?
The canonical SMILES for (3S,4S)-3-[(2-chloroacetyl)amino]-4-hydroxypiperidine-1-carboxylic acid is O=C(CCl)N[C@H]1CN(C(=O)O)CC[C@@H]1O.
What is the InChIKey of (3S,4S)-3-[(2-chloroacetyl)amino]-4-hydroxypiperidine-1-carboxylic acid?
The InChIKey is OBCAGOSWABABQP-WDSKDSINSA-N. The full InChI is InChI=1S/C8H13ClN2O4/c9-3-7(13)10-5-4-11(8(14)15)2-1-6(5)12/h5-6,12H,1-4H2,(H,10,13)(H,14,15)/t5-,6-/m0/s1.
What are the key properties of (3S,4S)-3-[(2-chloroacetyl)amino]-4-hydroxypiperidine-1-carboxylic acid?
(3S,4S)-3-[(2-chloroacetyl)amino]-4-hydroxypiperidine-1-carboxylic acid has a molecular weight of 236.65 g/mol, XLogP of -0.55, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[(2-chloroacetyl)amino]-4-hydroxypiperidine-1-carboxylic acid is sourced from PubChem (CID 139510459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).