methyl 4-[[(2S)-2-fluoropyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylate

C13H21FN2O3 — CID 67406508

IUPACmethyl 4-[[(2S)-2-fluoropyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)N2CCC[C@@H]2F)CC1
InChIInChI=1S/C13H21FN2O3/c1-19-12(17)9-4-6-10(7-5-9)15-13(18)16-8-2-3-11(16)14/h9-11H,2-8H2,1H3,(H,15,18)/t9?,10?,11-/m1/s1
InChIKeyLWUXWWFNXONALE-VQXHTEKXSA-N
MW272.32 g/mol
LogP1.82
Rot. Bonds2

About methyl 4-[[(2S)-2-fluoropyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylate

methyl 4-[[(2S)-2-fluoropyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylate (PubChem CID 67406508) has the molecular formula C13H21FN2O3 and a molecular weight of 272.32 g/mol. Its IUPAC name is methyl 4-[[(2S)-2-fluoropyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[(2S)-2-fluoropyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylate
PubChem CID67406508
Molecular FormulaC13H21FN2O3
Molecular Weight272.32 g/mol
Exact Mass272.15
IUPAC Namemethyl 4-[[(2S)-2-fluoropyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)N2CCC[C@@H]2F)CC1
InChIInChI=1S/C13H21FN2O3/c1-19-12(17)9-4-6-10(7-5-9)15-13(18)16-8-2-3-11(16)14/h9-11H,2-8H2,1H3,(H,15,18)/t9?,10?,11-/m1/s1
InChIKeyLWUXWWFNXONALE-VQXHTEKXSA-N
XLogP1.82
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze methyl 4-[[(2S)-2-fluoropyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylate 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

3-[(2-methoxycarbonylpiperidine-1-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 115535092
methyl 1-(cyclohexylcarbamoyl)piperidine-4-carboxylate
CID 894690
3-[(4-methoxycarbonylpiperidine-1-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 66032207
methyl 4-(cyclopropanecarbonylamino)cyclohexane-1-carboxylate
CID 115617179
3-[(3-methoxycarbonylpiperidine-1-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 115535206
methyl 4-(carbamoylamino)cyclohexane-1-carboxylate
CID 47585856
methyl 4-fluorocyclohexane-1-carboxylate
CID 21281592
dimethyl cycloheptane-1,4-dicarboxylate
CID 139878536
N-cyclobutyl-2-methylpyrrolidine-1-carboxamide
CID 115664840
N-cyclopentyl-2-ethylpiperidine-1-carboxamide
CID 17174323
methyl 3-acetamidocyclopentane-1-carboxylate
CID 67383463
1-(cyclopropylcarbamoyl)piperidine-2-carboxylic acid
CID 61187930

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-2-fluoropyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[(2S)-2-fluoropyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylate (CID 67406508) is methyl 4-[[(2S)-2-fluoropyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[(2S)-2-fluoropyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[(2S)-2-fluoropyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylate is COC(=O)C1CCC(NC(=O)N2CCC[C@@H]2F)CC1.
What is the InChIKey of methyl 4-[[(2S)-2-fluoropyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylate?
The InChIKey is LWUXWWFNXONALE-VQXHTEKXSA-N. The full InChI is InChI=1S/C13H21FN2O3/c1-19-12(17)9-4-6-10(7-5-9)15-13(18)16-8-2-3-11(16)14/h9-11H,2-8H2,1H3,(H,15,18)/t9?,10?,11-/m1/s1.
What are the key properties of methyl 4-[[(2S)-2-fluoropyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylate?
methyl 4-[[(2S)-2-fluoropyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylate has a molecular weight of 272.32 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S)-2-fluoropyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 67406508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).