(4S)-N-[[4-(aminomethyl)phenyl]methyl]-2-oxo-3-(oxolan-3-ylmethyl)-1,3-oxazolidine-4-carboxamide

C17H23N3O4 — CID 50851715

IUPAC(4S)-N-[[4-(aminomethyl)phenyl]methyl]-2-oxo-3-(oxolan-3-ylmethyl)-1,3-oxazolidine-4-carboxamide
SMILESNCc1ccc(CNC(=O)[C@@H]2COC(=O)N2CC2CCOC2)cc1
InChIInChI=1S/C17H23N3O4/c18-7-12-1-3-13(4-2-12)8-19-16(21)15-11-24-17(22)20(15)9-14-5-6-23-10-14/h1-4,14-15H,5-11,18H2,(H,19,21)/t14?,15-/m0/s1
InChIKeyZJSLTARNBZZDEU-LOACHALJSA-N
MW333.39 g/mol
LogP0.62
Rot. Bonds6

About (4S)-N-[[4-(aminomethyl)phenyl]methyl]-2-oxo-3-(oxolan-3-ylmethyl)-1,3-oxazolidine-4-carboxamide

(4S)-N-[[4-(aminomethyl)phenyl]methyl]-2-oxo-3-(oxolan-3-ylmethyl)-1,3-oxazolidine-4-carboxamide (PubChem CID 50851715) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is (4S)-N-[[4-(aminomethyl)phenyl]methyl]-2-oxo-3-(oxolan-3-ylmethyl)-1,3-oxazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[[4-(aminomethyl)phenyl]methyl]-2-oxo-3-(oxolan-3-ylmethyl)-1,3-oxazolidine-4-carboxamide
PubChem CID50851715
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name(4S)-N-[[4-(aminomethyl)phenyl]methyl]-2-oxo-3-(oxolan-3-ylmethyl)-1,3-oxazolidine-4-carboxamide
SMILESNCc1ccc(CNC(=O)[C@@H]2COC(=O)N2CC2CCOC2)cc1
InChIInChI=1S/C17H23N3O4/c18-7-12-1-3-13(4-2-12)8-19-16(21)15-11-24-17(22)20(15)9-14-5-6-23-10-14/h1-4,14-15H,5-11,18H2,(H,19,21)/t14?,15-/m0/s1
InChIKeyZJSLTARNBZZDEU-LOACHALJSA-N
XLogP0.62
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-[[4-(aminomethyl)phenyl]methyl]-2-oxo-3-(oxolan-3-ylmethyl)-1,3-oxazolidine-4-carboxamide?
The IUPAC name of (4S)-N-[[4-(aminomethyl)phenyl]methyl]-2-oxo-3-(oxolan-3-ylmethyl)-1,3-oxazolidine-4-carboxamide (CID 50851715) is (4S)-N-[[4-(aminomethyl)phenyl]methyl]-2-oxo-3-(oxolan-3-ylmethyl)-1,3-oxazolidine-4-carboxamide.
What is the SMILES notation for (4S)-N-[[4-(aminomethyl)phenyl]methyl]-2-oxo-3-(oxolan-3-ylmethyl)-1,3-oxazolidine-4-carboxamide?
The canonical SMILES for (4S)-N-[[4-(aminomethyl)phenyl]methyl]-2-oxo-3-(oxolan-3-ylmethyl)-1,3-oxazolidine-4-carboxamide is NCc1ccc(CNC(=O)[C@@H]2COC(=O)N2CC2CCOC2)cc1.
What is the InChIKey of (4S)-N-[[4-(aminomethyl)phenyl]methyl]-2-oxo-3-(oxolan-3-ylmethyl)-1,3-oxazolidine-4-carboxamide?
The InChIKey is ZJSLTARNBZZDEU-LOACHALJSA-N. The full InChI is InChI=1S/C17H23N3O4/c18-7-12-1-3-13(4-2-12)8-19-16(21)15-11-24-17(22)20(15)9-14-5-6-23-10-14/h1-4,14-15H,5-11,18H2,(H,19,21)/t14?,15-/m0/s1.
What are the key properties of (4S)-N-[[4-(aminomethyl)phenyl]methyl]-2-oxo-3-(oxolan-3-ylmethyl)-1,3-oxazolidine-4-carboxamide?
(4S)-N-[[4-(aminomethyl)phenyl]methyl]-2-oxo-3-(oxolan-3-ylmethyl)-1,3-oxazolidine-4-carboxamide has a molecular weight of 333.39 g/mol, XLogP of 0.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[[4-(aminomethyl)phenyl]methyl]-2-oxo-3-(oxolan-3-ylmethyl)-1,3-oxazolidine-4-carboxamide is sourced from PubChem (CID 50851715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).