4-[(3-cyanophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid

C14H15N3O4 — CID 66239975

IUPAC4-[(3-cyanophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid
SMILESN#Cc1cccc(CNC(=O)NC2COCC2C(=O)O)c1
InChIInChI=1S/C14H15N3O4/c15-5-9-2-1-3-10(4-9)6-16-14(20)17-12-8-21-7-11(12)13(18)19/h1-4,11-12H,6-8H2,(H,18,19)(H2,16,17,20)
InChIKeyYXZBQWPQIJRKJR-UHFFFAOYSA-N
MW289.29 g/mol
LogP0.46
Rot. Bonds4

About 4-[(3-cyanophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid

4-[(3-cyanophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid (PubChem CID 66239975) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 4-[(3-cyanophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(3-cyanophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid
PubChem CID66239975
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name4-[(3-cyanophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid
SMILESN#Cc1cccc(CNC(=O)NC2COCC2C(=O)O)c1
InChIInChI=1S/C14H15N3O4/c15-5-9-2-1-3-10(4-9)6-16-14(20)17-12-8-21-7-11(12)13(18)19/h1-4,11-12H,6-8H2,(H,18,19)(H2,16,17,20)
InChIKeyYXZBQWPQIJRKJR-UHFFFAOYSA-N
XLogP0.46
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-cyanophenyl)methyl]-3-[(4S)-4-fluoro-2-bicyclo[3.1.1]heptanyl]urea
CID 170134352
4-[(4-bromophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid
CID 66240540
4-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid
CID 66240770
1-[(3-cyanophenyl)methyl]-3-cyclohexylurea
CID 47216904
2-[(3-cyanophenyl)methylcarbamoylamino]acetic acid
CID 16795379
1-[(3-cyanophenyl)methyl]-3-(furan-2-ylmethyl)urea
CID 47177058
1-[(3-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47186523
4-[(2-methylpyrazol-3-yl)methylcarbamoylamino]oxolane-3-carboxylic acid
CID 66238579
4-[[2-(3-hydroxyphenyl)acetyl]amino]oxolane-3-carboxylic acid
CID 66221632
N-[(3-cyanophenyl)methyl]cyclopentanecarboxamide
CID 47161592
2-[(3-cyanophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 55062272
1-[(3-cyanophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]urea
CID 110936552

Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyanophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(3-cyanophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid (CID 66239975) is 4-[(3-cyanophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(3-cyanophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(3-cyanophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid is N#Cc1cccc(CNC(=O)NC2COCC2C(=O)O)c1.
What is the InChIKey of 4-[(3-cyanophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid?
The InChIKey is YXZBQWPQIJRKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c15-5-9-2-1-3-10(4-9)6-16-14(20)17-12-8-21-7-11(12)13(18)19/h1-4,11-12H,6-8H2,(H,18,19)(H2,16,17,20).
What are the key properties of 4-[(3-cyanophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid?
4-[(3-cyanophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid has a molecular weight of 289.29 g/mol, XLogP of 0.46, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyanophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66239975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).