4-[(2S)-3-(3,3-difluoropyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]cyclohexane-1-carboxylic acid

C19H30F2N2O5 — CID 143146349

IUPAC4-[(2S)-3-(3,3-difluoropyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC1CCC(C(=O)O)CC1)C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C19H30F2N2O5/c1-18(2,3)28-17(27)22-14(15(24)23-9-8-19(20,21)11-23)10-12-4-6-13(7-5-12)16(25)26/h12-14H,4-11H2,1-3H3,(H,22,27)(H,25,26)/t12?,13?,14-/m0/s1
InChIKeyLEHZDJDFEISVTJ-RUXDESIVSA-N
MW404.45 g/mol
LogP3.03
Rot. Bonds5

About 4-[(2S)-3-(3,3-difluoropyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]cyclohexane-1-carboxylic acid

4-[(2S)-3-(3,3-difluoropyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]cyclohexane-1-carboxylic acid (PubChem CID 143146349) has the molecular formula C19H30F2N2O5 and a molecular weight of 404.45 g/mol. Its IUPAC name is 4-[(2S)-3-(3,3-difluoropyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2S)-3-(3,3-difluoropyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]cyclohexane-1-carboxylic acid
PubChem CID143146349
Molecular FormulaC19H30F2N2O5
Molecular Weight404.45 g/mol
Exact Mass404.21
IUPAC Name4-[(2S)-3-(3,3-difluoropyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC1CCC(C(=O)O)CC1)C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C19H30F2N2O5/c1-18(2,3)28-17(27)22-14(15(24)23-9-8-19(20,21)11-23)10-12-4-6-13(7-5-12)16(25)26/h12-14H,4-11H2,1-3H3,(H,22,27)(H,25,26)/t12?,13?,14-/m0/s1
InChIKeyLEHZDJDFEISVTJ-RUXDESIVSA-N
XLogP3.03
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2S)-1-(3,3-difluoropyrrolidin-1-yl)-1-oxo-3-(4-oxocyclohexyl)propan-2-yl]carbamate;N,N-dimethylformamide
CID 143146346
tert-butyl N-[(2S)-3-(4-hydroxycyclohexyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamate
CID 143146338
methyl (2S)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 59382883
tert-butyl (2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 101268797
tert-butyl N-[(2S)-1-(4,4-difluorocyclohexyl)-3-methoxybut-3-en-2-yl]carbamate
CID 143487086
methyl 3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4264602
(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2755927
3-(1-ethoxycarbonylpiperidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 20825377
tert-butyl N-[(2S)-1-(3,3-difluoropyrrolidin-1-yl)-3-[2-fluoro-4-[(4R)-4-piperidin-4-ylpent-1-ynyl]phenyl]-1-oxopropan-2-yl]carbamate
CID 70270386
tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424
(2S)-3-(4-methoxycyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 177043303
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrrolidin-3-yl)propanoic acid
CID 84713340

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-(3,3-difluoropyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2S)-3-(3,3-difluoropyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]cyclohexane-1-carboxylic acid (CID 143146349) is 4-[(2S)-3-(3,3-difluoropyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2S)-3-(3,3-difluoropyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2S)-3-(3,3-difluoropyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]cyclohexane-1-carboxylic acid is CC(C)(C)OC(=O)N[C@@H](CC1CCC(C(=O)O)CC1)C(=O)N1CCC(F)(F)C1.
What is the InChIKey of 4-[(2S)-3-(3,3-difluoropyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]cyclohexane-1-carboxylic acid?
The InChIKey is LEHZDJDFEISVTJ-RUXDESIVSA-N. The full InChI is InChI=1S/C19H30F2N2O5/c1-18(2,3)28-17(27)22-14(15(24)23-9-8-19(20,21)11-23)10-12-4-6-13(7-5-12)16(25)26/h12-14H,4-11H2,1-3H3,(H,22,27)(H,25,26)/t12?,13?,14-/m0/s1.
What are the key properties of 4-[(2S)-3-(3,3-difluoropyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]cyclohexane-1-carboxylic acid?
4-[(2S)-3-(3,3-difluoropyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]cyclohexane-1-carboxylic acid has a molecular weight of 404.45 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-(3,3-difluoropyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 143146349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).