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

C11H16F2N2O3 — CID 90425528

IUPAC(4,4-difluorocyclohexyl)methyl-[(3S)-2-oxoazetidin-3-yl]carbamic acid
SMILESO=C1NC[C@@H]1N(CC1CCC(F)(F)CC1)C(=O)O
InChIInChI=1S/C11H16F2N2O3/c12-11(13)3-1-7(2-4-11)6-15(10(17)18)8-5-14-9(8)16/h7-8H,1-6H2,(H,14,16)(H,17,18)/t8-/m0/s1
InChIKeyOQXIBIQBCCHLLJ-QMMMGPOBSA-N
MW262.26 g/mol
LogP1.29
Rot. Bonds3

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

(4,4-difluorocyclohexyl)methyl-[(3S)-2-oxoazetidin-3-yl]carbamic acid (PubChem CID 90425528) has the molecular formula C11H16F2N2O3 and a molecular weight of 262.26 g/mol. Its IUPAC name is (4,4-difluorocyclohexyl)methyl-[(3S)-2-oxoazetidin-3-yl]carbamic acid.

Molecular Properties

Compound Name(4,4-difluorocyclohexyl)methyl-[(3S)-2-oxoazetidin-3-yl]carbamic acid
PubChem CID90425528
Molecular FormulaC11H16F2N2O3
Molecular Weight262.26 g/mol
Exact Mass262.11
IUPAC Name(4,4-difluorocyclohexyl)methyl-[(3S)-2-oxoazetidin-3-yl]carbamic acid
SMILESO=C1NC[C@@H]1N(CC1CCC(F)(F)CC1)C(=O)O
InChIInChI=1S/C11H16F2N2O3/c12-11(13)3-1-7(2-4-11)6-15(10(17)18)8-5-14-9(8)16/h7-8H,1-6H2,(H,14,16)(H,17,18)/t8-/m0/s1
InChIKeyOQXIBIQBCCHLLJ-QMMMGPOBSA-N
XLogP1.29
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluorocyclohexyl)methyl-[(3S)-2-oxoazetidin-3-yl]carbamic acid?
The IUPAC name of (4,4-difluorocyclohexyl)methyl-[(3S)-2-oxoazetidin-3-yl]carbamic acid (CID 90425528) is (4,4-difluorocyclohexyl)methyl-[(3S)-2-oxoazetidin-3-yl]carbamic acid.
What is the SMILES notation for (4,4-difluorocyclohexyl)methyl-[(3S)-2-oxoazetidin-3-yl]carbamic acid?
The canonical SMILES for (4,4-difluorocyclohexyl)methyl-[(3S)-2-oxoazetidin-3-yl]carbamic acid is O=C1NC[C@@H]1N(CC1CCC(F)(F)CC1)C(=O)O.
What is the InChIKey of (4,4-difluorocyclohexyl)methyl-[(3S)-2-oxoazetidin-3-yl]carbamic acid?
The InChIKey is OQXIBIQBCCHLLJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H16F2N2O3/c12-11(13)3-1-7(2-4-11)6-15(10(17)18)8-5-14-9(8)16/h7-8H,1-6H2,(H,14,16)(H,17,18)/t8-/m0/s1.
What are the key properties of (4,4-difluorocyclohexyl)methyl-[(3S)-2-oxoazetidin-3-yl]carbamic acid?
(4,4-difluorocyclohexyl)methyl-[(3S)-2-oxoazetidin-3-yl]carbamic acid has a molecular weight of 262.26 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluorocyclohexyl)methyl-[(3S)-2-oxoazetidin-3-yl]carbamic acid is sourced from PubChem (CID 90425528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).