1-[(2S)-1-hydroxybutan-2-yl]-3-[3-(2-methylphenyl)cyclobutyl]urea

C16H24N2O2 — CID 100688890

IUPAC1-[(2S)-1-hydroxybutan-2-yl]-3-[3-(2-methylphenyl)cyclobutyl]urea
SMILESCC[C@@H](CO)NC(=O)NC1CC(c2ccccc2C)C1
InChIInChI=1S/C16H24N2O2/c1-3-13(10-19)17-16(20)18-14-8-12(9-14)15-7-5-4-6-11(15)2/h4-7,12-14,19H,3,8-10H2,1-2H3,(H2,17,18,20)/t12?,13-,14?/m0/s1
InChIKeyPJVRBSDGMWWPGI-MOKVOYLWSA-N
MW276.38 g/mol
LogP2.31
Rot. Bonds5

About 1-[(2S)-1-hydroxybutan-2-yl]-3-[3-(2-methylphenyl)cyclobutyl]urea

1-[(2S)-1-hydroxybutan-2-yl]-3-[3-(2-methylphenyl)cyclobutyl]urea (PubChem CID 100688890) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 1-[(2S)-1-hydroxybutan-2-yl]-3-[3-(2-methylphenyl)cyclobutyl]urea.

Molecular Properties

Compound Name1-[(2S)-1-hydroxybutan-2-yl]-3-[3-(2-methylphenyl)cyclobutyl]urea
PubChem CID100688890
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name1-[(2S)-1-hydroxybutan-2-yl]-3-[3-(2-methylphenyl)cyclobutyl]urea
SMILESCC[C@@H](CO)NC(=O)NC1CC(c2ccccc2C)C1
InChIInChI=1S/C16H24N2O2/c1-3-13(10-19)17-16(20)18-14-8-12(9-14)15-7-5-4-6-11(15)2/h4-7,12-14,19H,3,8-10H2,1-2H3,(H2,17,18,20)/t12?,13-,14?/m0/s1
InChIKeyPJVRBSDGMWWPGI-MOKVOYLWSA-N
XLogP2.31
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-hydroxybutan-2-yl]-3-[3-(2-methylphenyl)cyclobutyl]urea?
The IUPAC name of 1-[(2S)-1-hydroxybutan-2-yl]-3-[3-(2-methylphenyl)cyclobutyl]urea (CID 100688890) is 1-[(2S)-1-hydroxybutan-2-yl]-3-[3-(2-methylphenyl)cyclobutyl]urea.
What is the SMILES notation for 1-[(2S)-1-hydroxybutan-2-yl]-3-[3-(2-methylphenyl)cyclobutyl]urea?
The canonical SMILES for 1-[(2S)-1-hydroxybutan-2-yl]-3-[3-(2-methylphenyl)cyclobutyl]urea is CC[C@@H](CO)NC(=O)NC1CC(c2ccccc2C)C1.
What is the InChIKey of 1-[(2S)-1-hydroxybutan-2-yl]-3-[3-(2-methylphenyl)cyclobutyl]urea?
The InChIKey is PJVRBSDGMWWPGI-MOKVOYLWSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-3-13(10-19)17-16(20)18-14-8-12(9-14)15-7-5-4-6-11(15)2/h4-7,12-14,19H,3,8-10H2,1-2H3,(H2,17,18,20)/t12?,13-,14?/m0/s1.
What are the key properties of 1-[(2S)-1-hydroxybutan-2-yl]-3-[3-(2-methylphenyl)cyclobutyl]urea?
1-[(2S)-1-hydroxybutan-2-yl]-3-[3-(2-methylphenyl)cyclobutyl]urea has a molecular weight of 276.38 g/mol, XLogP of 2.31, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-hydroxybutan-2-yl]-3-[3-(2-methylphenyl)cyclobutyl]urea is sourced from PubChem (CID 100688890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).