(2S,5R)-N-(4-acetamido-2-chlorophenyl)-5-(aminomethyl)oxolane-2-carboxamide

C14H18ClN3O3 — CID 120790754

IUPAC(2S,5R)-N-(4-acetamido-2-chlorophenyl)-5-(aminomethyl)oxolane-2-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)[C@@H]2CC[C@H](CN)O2)c(Cl)c1
InChIInChI=1S/C14H18ClN3O3/c1-8(19)17-9-2-4-12(11(15)6-9)18-14(20)13-5-3-10(7-16)21-13/h2,4,6,10,13H,3,5,7,16H2,1H3,(H,17,19)(H,18,20)/t10-,13+/m1/s1
InChIKeyLGWXJDXYHMBMFK-MFKMUULPSA-N
MW311.77 g/mol
LogP1.74
Rot. Bonds4

About (2S,5R)-N-(4-acetamido-2-chlorophenyl)-5-(aminomethyl)oxolane-2-carboxamide

(2S,5R)-N-(4-acetamido-2-chlorophenyl)-5-(aminomethyl)oxolane-2-carboxamide (PubChem CID 120790754) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is (2S,5R)-N-(4-acetamido-2-chlorophenyl)-5-(aminomethyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-N-(4-acetamido-2-chlorophenyl)-5-(aminomethyl)oxolane-2-carboxamide
PubChem CID120790754
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Name(2S,5R)-N-(4-acetamido-2-chlorophenyl)-5-(aminomethyl)oxolane-2-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)[C@@H]2CC[C@H](CN)O2)c(Cl)c1
InChIInChI=1S/C14H18ClN3O3/c1-8(19)17-9-2-4-12(11(15)6-9)18-14(20)13-5-3-10(7-16)21-13/h2,4,6,10,13H,3,5,7,16H2,1H3,(H,17,19)(H,18,20)/t10-,13+/m1/s1
InChIKeyLGWXJDXYHMBMFK-MFKMUULPSA-N
XLogP1.74
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-N-(4-acetamido-2-chlorophenyl)-5-(aminomethyl)oxolane-2-carboxamide;hydrochloride
CID 120790753
(2S,5R)-5-(aminomethyl)-N-(4-chloro-2-methylphenyl)oxolane-2-carboxamide;hydrochloride
CID 120782775
(2S,5R)-5-(aminomethyl)-N-(3-chloro-4-methoxyphenyl)oxolane-2-carboxamide
CID 120783154
N-[4-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]-2-chlorophenyl]furan-2-carboxamide;hydrochloride
CID 120789239
(2S,5R)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)oxolane-2-carboxamide;hydrochloride
CID 120786045
(2S,5R)-5-(aminomethyl)-N-[4-chloro-3-(dimethylcarbamoyl)phenyl]oxolane-2-carboxamide
CID 120787010
(2S,5R)-5-(aminomethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 120783138
5-(aminomethyl)-N-(4-chloro-3-pyridinyl)oxolane-2-carboxamide
CID 83167410
(2S,5R)-5-(aminomethyl)-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]oxolane-2-carboxamide
CID 120786482
(2S,5R)-5-(aminomethyl)-N-(4-methylphenyl)oxolane-2-carboxamide
CID 120782708
(2S,5R)-5-(aminomethyl)-N-[5-chloro-2-(cyclopropylamino)phenyl]oxolane-2-carboxamide
CID 120798578
(2S,5R)-5-(aminomethyl)-N-[4-(carbamoylamino)phenyl]oxolane-2-carboxamide
CID 120785402

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-N-(4-acetamido-2-chlorophenyl)-5-(aminomethyl)oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-N-(4-acetamido-2-chlorophenyl)-5-(aminomethyl)oxolane-2-carboxamide (CID 120790754) is (2S,5R)-N-(4-acetamido-2-chlorophenyl)-5-(aminomethyl)oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-N-(4-acetamido-2-chlorophenyl)-5-(aminomethyl)oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-N-(4-acetamido-2-chlorophenyl)-5-(aminomethyl)oxolane-2-carboxamide is CC(=O)Nc1ccc(NC(=O)[C@@H]2CC[C@H](CN)O2)c(Cl)c1.
What is the InChIKey of (2S,5R)-N-(4-acetamido-2-chlorophenyl)-5-(aminomethyl)oxolane-2-carboxamide?
The InChIKey is LGWXJDXYHMBMFK-MFKMUULPSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c1-8(19)17-9-2-4-12(11(15)6-9)18-14(20)13-5-3-10(7-16)21-13/h2,4,6,10,13H,3,5,7,16H2,1H3,(H,17,19)(H,18,20)/t10-,13+/m1/s1.
What are the key properties of (2S,5R)-N-(4-acetamido-2-chlorophenyl)-5-(aminomethyl)oxolane-2-carboxamide?
(2S,5R)-N-(4-acetamido-2-chlorophenyl)-5-(aminomethyl)oxolane-2-carboxamide has a molecular weight of 311.77 g/mol, XLogP of 1.74, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-N-(4-acetamido-2-chlorophenyl)-5-(aminomethyl)oxolane-2-carboxamide is sourced from PubChem (CID 120790754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).