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

C13H21FN2O3 — CID 58778414

IUPACmethyl 4-[[(2S,4S)-4-fluoropyrrolidine-2-carbonyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)[C@@H]2C[C@H](F)CN2)CC1
InChIInChI=1S/C13H21FN2O3/c1-19-13(18)8-2-4-10(5-3-8)16-12(17)11-6-9(14)7-15-11/h8-11,15H,2-7H2,1H3,(H,16,17)/t8?,9-,10?,11-/m0/s1
InChIKeyRSCSMOUCHGAGET-YIYTYNFBSA-N
MW272.32 g/mol
LogP0.53
Rot. Bonds3

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

methyl 4-[[(2S,4S)-4-fluoropyrrolidine-2-carbonyl]amino]cyclohexane-1-carboxylate (PubChem CID 58778414) has the molecular formula C13H21FN2O3 and a molecular weight of 272.32 g/mol. Its IUPAC name is methyl 4-[[(2S,4S)-4-fluoropyrrolidine-2-carbonyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[(2S,4S)-4-fluoropyrrolidine-2-carbonyl]amino]cyclohexane-1-carboxylate
PubChem CID58778414
Molecular FormulaC13H21FN2O3
Molecular Weight272.32 g/mol
Exact Mass272.15
IUPAC Namemethyl 4-[[(2S,4S)-4-fluoropyrrolidine-2-carbonyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)[C@@H]2C[C@H](F)CN2)CC1
InChIInChI=1S/C13H21FN2O3/c1-19-13(18)8-2-4-10(5-3-8)16-12(17)11-6-9(14)7-15-11/h8-11,15H,2-7H2,1H3,(H,16,17)/t8?,9-,10?,11-/m0/s1
InChIKeyRSCSMOUCHGAGET-YIYTYNFBSA-N
XLogP0.53
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl trans-4-(2,2,2-trifluoroacetamido)cyclohexanecarboxylate
CID 4053992
Methyl trans-4-(2,2,3,3,4,4,4-heptafluorobutanamido)cyclohexanecarboxylate
CID 91697744
Methyl trans-4-(2,2,3,3,3-pentafluoropropanamido)cyclohexanecarboxylate
CID 91697745
Methyl 4-[(2-fluoropyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylate
CID 17859087
methyl 4-[[(2S)-2-aminopropanoyl]amino]cyclohexane-1-carboxylate;2,2,2-trifluoroacetic acid
CID 22880356
tert-butyl (2S,4S)-4-fluoro-2-[[(4-methoxycarbonylcyclohexyl)amino]methyl]pyrrolidine-1-carboxylate
CID 58778460
tert-butyl (2S,4S)-4-fluoro-2-[(4-methoxycarbonylcyclohexyl)carbamoyl]pyrrolidine-1-carboxylate
CID 58778620
methyl 4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl-(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate
CID 58779057
methyl 4-[[(2S)-2-fluoropyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylate
CID 67406508
methyl 4-[[(3S)-3-fluoropyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylate
CID 67406509
methyl 2-[(1R,2S,4R)-4-acetamido-2-fluorocyclopentyl]acetate
CID 70413177
methyl 4-[[(2S)-4-fluoropyrrolidine-2-carbonyl]amino]cyclohexane-1-carboxylate
CID 163942390

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S,4S)-4-fluoropyrrolidine-2-carbonyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[(2S,4S)-4-fluoropyrrolidine-2-carbonyl]amino]cyclohexane-1-carboxylate (CID 58778414) is methyl 4-[[(2S,4S)-4-fluoropyrrolidine-2-carbonyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[(2S,4S)-4-fluoropyrrolidine-2-carbonyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[(2S,4S)-4-fluoropyrrolidine-2-carbonyl]amino]cyclohexane-1-carboxylate is COC(=O)C1CCC(NC(=O)[C@@H]2C[C@H](F)CN2)CC1.
What is the InChIKey of methyl 4-[[(2S,4S)-4-fluoropyrrolidine-2-carbonyl]amino]cyclohexane-1-carboxylate?
The InChIKey is RSCSMOUCHGAGET-YIYTYNFBSA-N. The full InChI is InChI=1S/C13H21FN2O3/c1-19-13(18)8-2-4-10(5-3-8)16-12(17)11-6-9(14)7-15-11/h8-11,15H,2-7H2,1H3,(H,16,17)/t8?,9-,10?,11-/m0/s1.
What are the key properties of methyl 4-[[(2S,4S)-4-fluoropyrrolidine-2-carbonyl]amino]cyclohexane-1-carboxylate?
methyl 4-[[(2S,4S)-4-fluoropyrrolidine-2-carbonyl]amino]cyclohexane-1-carboxylate has a molecular weight of 272.32 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S,4S)-4-fluoropyrrolidine-2-carbonyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 58778414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).