(4-cyclohexylphenyl)methyl-[(2S,3R)-2-methyl-4-oxoazetidin-3-yl]carbamic acid

C18H24N2O3 — CID 90423997

IUPAC(4-cyclohexylphenyl)methyl-[(2S,3R)-2-methyl-4-oxoazetidin-3-yl]carbamic acid
SMILESC[C@@H]1NC(=O)[C@@H]1N(Cc1ccc(C2CCCCC2)cc1)C(=O)O
InChIInChI=1S/C18H24N2O3/c1-12-16(17(21)19-12)20(18(22)23)11-13-7-9-15(10-8-13)14-5-3-2-4-6-14/h7-10,12,14,16H,2-6,11H2,1H3,(H,19,21)(H,22,23)/t12-,16+/m0/s1
InChIKeySYYYTMGPCOXVEQ-BLLLJJGKSA-N
MW316.40 g/mol
LogP3.10
Rot. Bonds4

About (4-cyclohexylphenyl)methyl-[(2S,3R)-2-methyl-4-oxoazetidin-3-yl]carbamic acid

(4-cyclohexylphenyl)methyl-[(2S,3R)-2-methyl-4-oxoazetidin-3-yl]carbamic acid (PubChem CID 90423997) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is (4-cyclohexylphenyl)methyl-[(2S,3R)-2-methyl-4-oxoazetidin-3-yl]carbamic acid.

Molecular Properties

Compound Name(4-cyclohexylphenyl)methyl-[(2S,3R)-2-methyl-4-oxoazetidin-3-yl]carbamic acid
PubChem CID90423997
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name(4-cyclohexylphenyl)methyl-[(2S,3R)-2-methyl-4-oxoazetidin-3-yl]carbamic acid
SMILESC[C@@H]1NC(=O)[C@@H]1N(Cc1ccc(C2CCCCC2)cc1)C(=O)O
InChIInChI=1S/C18H24N2O3/c1-12-16(17(21)19-12)20(18(22)23)11-13-7-9-15(10-8-13)14-5-3-2-4-6-14/h7-10,12,14,16H,2-6,11H2,1H3,(H,19,21)(H,22,23)/t12-,16+/m0/s1
InChIKeySYYYTMGPCOXVEQ-BLLLJJGKSA-N
XLogP3.10
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-cyclohexylphenyl)methyl-[(2S,3R)-2-methyl-4-oxoazetidin-3-yl]carbamic acid?
The IUPAC name of (4-cyclohexylphenyl)methyl-[(2S,3R)-2-methyl-4-oxoazetidin-3-yl]carbamic acid (CID 90423997) is (4-cyclohexylphenyl)methyl-[(2S,3R)-2-methyl-4-oxoazetidin-3-yl]carbamic acid.
What is the SMILES notation for (4-cyclohexylphenyl)methyl-[(2S,3R)-2-methyl-4-oxoazetidin-3-yl]carbamic acid?
The canonical SMILES for (4-cyclohexylphenyl)methyl-[(2S,3R)-2-methyl-4-oxoazetidin-3-yl]carbamic acid is C[C@@H]1NC(=O)[C@@H]1N(Cc1ccc(C2CCCCC2)cc1)C(=O)O.
What is the InChIKey of (4-cyclohexylphenyl)methyl-[(2S,3R)-2-methyl-4-oxoazetidin-3-yl]carbamic acid?
The InChIKey is SYYYTMGPCOXVEQ-BLLLJJGKSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-12-16(17(21)19-12)20(18(22)23)11-13-7-9-15(10-8-13)14-5-3-2-4-6-14/h7-10,12,14,16H,2-6,11H2,1H3,(H,19,21)(H,22,23)/t12-,16+/m0/s1.
What are the key properties of (4-cyclohexylphenyl)methyl-[(2S,3R)-2-methyl-4-oxoazetidin-3-yl]carbamic acid?
(4-cyclohexylphenyl)methyl-[(2S,3R)-2-methyl-4-oxoazetidin-3-yl]carbamic acid has a molecular weight of 316.40 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexylphenyl)methyl-[(2S,3R)-2-methyl-4-oxoazetidin-3-yl]carbamic acid is sourced from PubChem (CID 90423997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).