methyl 4-[[(3S)-3-fluoropyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylate

C13H21FN2O3 — CID 67406509

IUPACmethyl 4-[[(3S)-3-fluoropyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)N2CC[C@H](F)C2)CC1
InChIInChI=1S/C13H21FN2O3/c1-19-12(17)9-2-4-11(5-3-9)15-13(18)16-7-6-10(14)8-16/h9-11H,2-8H2,1H3,(H,15,18)/t9?,10-,11?/m0/s1
InChIKeyGLDKSJJMMBCZKT-YVNMAJEFSA-N
MW272.32 g/mol
LogP1.47
Rot. Bonds2

About methyl 4-[[(3S)-3-fluoropyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylate

methyl 4-[[(3S)-3-fluoropyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylate (PubChem CID 67406509) has the molecular formula C13H21FN2O3 and a molecular weight of 272.32 g/mol. Its IUPAC name is methyl 4-[[(3S)-3-fluoropyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[(3S)-3-fluoropyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylate
PubChem CID67406509
Molecular FormulaC13H21FN2O3
Molecular Weight272.32 g/mol
Exact Mass272.15
IUPAC Namemethyl 4-[[(3S)-3-fluoropyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)N2CC[C@H](F)C2)CC1
InChIInChI=1S/C13H21FN2O3/c1-19-12(17)9-2-4-11(5-3-9)15-13(18)16-7-6-10(14)8-16/h9-11H,2-8H2,1H3,(H,15,18)/t9?,10-,11?/m0/s1
InChIKeyGLDKSJJMMBCZKT-YVNMAJEFSA-N
XLogP1.47
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 ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-Fluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 312741
Methyl 4-[fluoro(pyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylate
CID 17858994
Methyl 4-[(2-fluoropyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylate
CID 17859087
Methyl 4-[[1-fluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-pyrrolidin-1-ylethyl]amino]cyclohexane-1-carboxylate
CID 17859203
Methyl 4-[[fluoro(pyrrolidin-1-yl)methyl]-(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate
CID 17859394
methyl 4-[[(2S,4S)-4-fluoropyrrolidine-2-carbonyl]amino]cyclohexane-1-carboxylate
CID 58778414
tert-butyl (2S,4S)-4-fluoro-2-[[(4-methoxycarbonylcyclohexyl)amino]methyl]pyrrolidine-1-carboxylate
CID 58778460
methyl 4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl-(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate
CID 58779057
tert-butyl (1R,3S)-3-fluoro-1-[(4-methoxycarbonylcyclohexyl)carbamoyl]pyrrolidin-1-ium-1-carboxylate
CID 67405578
methyl 4-[[(2S)-2-fluoropyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylate
CID 67406508
tert-butyl (2S,4S)-4-fluoro-2-[formyl-(4-methoxycarbonylcyclohexyl)amino]pyrrolidine-1-carboxylate
CID 88122562
tert-butyl (1R,3R)-3-fluoro-1-[(4-methoxycarbonylcyclohexyl)carbamoyl]pyrrolidin-1-ium-1-carboxylate
CID 91243067

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3S)-3-fluoropyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[(3S)-3-fluoropyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylate (CID 67406509) is methyl 4-[[(3S)-3-fluoropyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[(3S)-3-fluoropyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[(3S)-3-fluoropyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylate is COC(=O)C1CCC(NC(=O)N2CC[C@H](F)C2)CC1.
What is the InChIKey of methyl 4-[[(3S)-3-fluoropyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylate?
The InChIKey is GLDKSJJMMBCZKT-YVNMAJEFSA-N. The full InChI is InChI=1S/C13H21FN2O3/c1-19-12(17)9-2-4-11(5-3-9)15-13(18)16-7-6-10(14)8-16/h9-11H,2-8H2,1H3,(H,15,18)/t9?,10-,11?/m0/s1.
What are the key properties of methyl 4-[[(3S)-3-fluoropyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylate?
methyl 4-[[(3S)-3-fluoropyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylate has a molecular weight of 272.32 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3S)-3-fluoropyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 67406509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).