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

C14H22F2N2O3 — CID 90424060

IUPAC4-(4,4-difluorocyclohexyl)butyl-[(3S)-2-oxoazetidin-3-yl]carbamic acid
SMILESO=C1NC[C@@H]1N(CCCCC1CCC(F)(F)CC1)C(=O)O
InChIInChI=1S/C14H22F2N2O3/c15-14(16)6-4-10(5-7-14)3-1-2-8-18(13(20)21)11-9-17-12(11)19/h10-11H,1-9H2,(H,17,19)(H,20,21)/t11-/m0/s1
InChIKeyPXAHNWGBAAASTA-NSHDSACASA-N
MW304.34 g/mol
LogP2.46
Rot. Bonds6

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

4-(4,4-difluorocyclohexyl)butyl-[(3S)-2-oxoazetidin-3-yl]carbamic acid (PubChem CID 90424060) has the molecular formula C14H22F2N2O3 and a molecular weight of 304.34 g/mol. Its IUPAC name is 4-(4,4-difluorocyclohexyl)butyl-[(3S)-2-oxoazetidin-3-yl]carbamic acid.

Molecular Properties

Compound Name4-(4,4-difluorocyclohexyl)butyl-[(3S)-2-oxoazetidin-3-yl]carbamic acid
PubChem CID90424060
Molecular FormulaC14H22F2N2O3
Molecular Weight304.34 g/mol
Exact Mass304.16
IUPAC Name4-(4,4-difluorocyclohexyl)butyl-[(3S)-2-oxoazetidin-3-yl]carbamic acid
SMILESO=C1NC[C@@H]1N(CCCCC1CCC(F)(F)CC1)C(=O)O
InChIInChI=1S/C14H22F2N2O3/c15-14(16)6-4-10(5-7-14)3-1-2-8-18(13(20)21)11-9-17-12(11)19/h10-11H,1-9H2,(H,17,19)(H,20,21)/t11-/m0/s1
InChIKeyPXAHNWGBAAASTA-NSHDSACASA-N
XLogP2.46
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4-difluorocyclohexyl)butyl-[(3S)-2-oxoazetidin-3-yl]carbamic acid?
The IUPAC name of 4-(4,4-difluorocyclohexyl)butyl-[(3S)-2-oxoazetidin-3-yl]carbamic acid (CID 90424060) is 4-(4,4-difluorocyclohexyl)butyl-[(3S)-2-oxoazetidin-3-yl]carbamic acid.
What is the SMILES notation for 4-(4,4-difluorocyclohexyl)butyl-[(3S)-2-oxoazetidin-3-yl]carbamic acid?
The canonical SMILES for 4-(4,4-difluorocyclohexyl)butyl-[(3S)-2-oxoazetidin-3-yl]carbamic acid is O=C1NC[C@@H]1N(CCCCC1CCC(F)(F)CC1)C(=O)O.
What is the InChIKey of 4-(4,4-difluorocyclohexyl)butyl-[(3S)-2-oxoazetidin-3-yl]carbamic acid?
The InChIKey is PXAHNWGBAAASTA-NSHDSACASA-N. The full InChI is InChI=1S/C14H22F2N2O3/c15-14(16)6-4-10(5-7-14)3-1-2-8-18(13(20)21)11-9-17-12(11)19/h10-11H,1-9H2,(H,17,19)(H,20,21)/t11-/m0/s1.
What are the key properties of 4-(4,4-difluorocyclohexyl)butyl-[(3S)-2-oxoazetidin-3-yl]carbamic acid?
4-(4,4-difluorocyclohexyl)butyl-[(3S)-2-oxoazetidin-3-yl]carbamic acid has a molecular weight of 304.34 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-difluorocyclohexyl)butyl-[(3S)-2-oxoazetidin-3-yl]carbamic acid is sourced from PubChem (CID 90424060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).