3-fluoropropyl N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]carbamate

C14H22FN3O3 — CID 164638571

IUPAC3-fluoropropyl N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]carbamate
SMILESCCn1ccnc1[C@H]1OCCC[C@@H]1NC(=O)OCCCF
InChIInChI=1S/C14H22FN3O3/c1-2-18-8-7-16-13(18)12-11(5-3-9-20-12)17-14(19)21-10-4-6-15/h7-8,11-12H,2-6,9-10H2,1H3,(H,17,19)/t11-,12-/m0/s1
InChIKeyVHKYTCRSRGPLLJ-RYUDHWBXSA-N
MW299.35 g/mol
LogP2.21
Rot. Bonds6

About 3-fluoropropyl N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]carbamate

3-fluoropropyl N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]carbamate (PubChem CID 164638571) has the molecular formula C14H22FN3O3 and a molecular weight of 299.35 g/mol. Its IUPAC name is 3-fluoropropyl N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]carbamate.

Molecular Properties

Compound Name3-fluoropropyl N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]carbamate
PubChem CID164638571
Molecular FormulaC14H22FN3O3
Molecular Weight299.35 g/mol
Exact Mass299.16
IUPAC Name3-fluoropropyl N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]carbamate
SMILESCCn1ccnc1[C@H]1OCCC[C@@H]1NC(=O)OCCCF
InChIInChI=1S/C14H22FN3O3/c1-2-18-8-7-16-13(18)12-11(5-3-9-20-12)17-14(19)21-10-4-6-15/h7-8,11-12H,2-6,9-10H2,1H3,(H,17,19)/t11-,12-/m0/s1
InChIKeyVHKYTCRSRGPLLJ-RYUDHWBXSA-N
XLogP2.21
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-fluoropropyl N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(1-Methylimidazol-2-yl)ethyl]-3-[2-(oxan-2-yl)ethyl]urea
CID 75451372
2-(1-methyl-1H-imidazol-2-yl)oxan-4-amine
CID 121553057
ethyl 4-[[(1S)-1-(1-methylimidazol-2-yl)butyl]amino]piperidine-1-carboxylate
CID 95126109
N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]pyrrolidine-1-sulfonamide
CID 127958386
3-(2,2-difluoroethoxy)-N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]propanamide
CID 164635533
Ethyl 4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]piperidine-1-carboxylate
CID 43244198
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(oxan-2-yl)methanamine
CID 55014615
Ethyl 4-[2-[1-(difluoromethyl)imidazol-2-yl]ethylcarbamoylamino]piperidine-1-carboxylate
CID 60221827
N-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-2-ethyl-6-methylmorpholine-4-carboxamide
CID 71876588
N-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-(2-methylpropyl)morpholine-4-carboxamide
CID 72014581
(3R)-N-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-(2-methylpropyl)morpholine-4-carboxamide
CID 95905054
(3S)-N-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-(2-methylpropyl)morpholine-4-carboxamide
CID 95905055

Frequently Asked Questions

What is the IUPAC name of 3-fluoropropyl N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]carbamate?
The IUPAC name of 3-fluoropropyl N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]carbamate (CID 164638571) is 3-fluoropropyl N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]carbamate.
What is the SMILES notation for 3-fluoropropyl N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]carbamate?
The canonical SMILES for 3-fluoropropyl N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]carbamate is CCn1ccnc1[C@H]1OCCC[C@@H]1NC(=O)OCCCF.
What is the InChIKey of 3-fluoropropyl N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]carbamate?
The InChIKey is VHKYTCRSRGPLLJ-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H22FN3O3/c1-2-18-8-7-16-13(18)12-11(5-3-9-20-12)17-14(19)21-10-4-6-15/h7-8,11-12H,2-6,9-10H2,1H3,(H,17,19)/t11-,12-/m0/s1.
What are the key properties of 3-fluoropropyl N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]carbamate?
3-fluoropropyl N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]carbamate has a molecular weight of 299.35 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoropropyl N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]carbamate is sourced from PubChem (CID 164638571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).