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

C22H35F2N3O6 — CID 59205301

IUPAC4-[(2S,3S)-4-(3,3-difluoropyrrolidin-1-yl)-1-(dimethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxobutan-2-yl]cyclohexane-1-carboxylic acid
SMILESCN(C)C(=O)[C@@H](C1CCC(C(=O)O)CC1)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C22H35F2N3O6/c1-21(2,3)33-20(32)25-16(18(29)27-11-10-22(23,24)12-27)15(17(28)26(4)5)13-6-8-14(9-7-13)19(30)31/h13-16H,6-12H2,1-5H3,(H,25,32)(H,30,31)/t13?,14?,15-,16-/m0/s1
InChIKeySFYKPIQKQZGSGX-CKUJCDMFSA-N
MW475.53 g/mol
LogP2.34
Rot. Bonds6

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

4-[(2S,3S)-4-(3,3-difluoropyrrolidin-1-yl)-1-(dimethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxobutan-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 59205301) has the molecular formula C22H35F2N3O6 and a molecular weight of 475.53 g/mol. Its IUPAC name is 4-[(2S,3S)-4-(3,3-difluoropyrrolidin-1-yl)-1-(dimethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxobutan-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2S,3S)-4-(3,3-difluoropyrrolidin-1-yl)-1-(dimethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxobutan-2-yl]cyclohexane-1-carboxylic acid
PubChem CID59205301
Molecular FormulaC22H35F2N3O6
Molecular Weight475.53 g/mol
Exact Mass475.25
IUPAC Name4-[(2S,3S)-4-(3,3-difluoropyrrolidin-1-yl)-1-(dimethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxobutan-2-yl]cyclohexane-1-carboxylic acid
SMILESCN(C)C(=O)[C@@H](C1CCC(C(=O)O)CC1)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C22H35F2N3O6/c1-21(2,3)33-20(32)25-16(18(29)27-11-10-22(23,24)12-27)15(17(28)26(4)5)13-6-8-14(9-7-13)19(30)31/h13-16H,6-12H2,1-5H3,(H,25,32)(H,30,31)/t13?,14?,15-,16-/m0/s1
InChIKeySFYKPIQKQZGSGX-CKUJCDMFSA-N
XLogP2.34
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(2S,3S)-4-(3,3-difluoropyrrolidin-1-yl)-1-(dimethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxobutan-2-yl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

trans-4-({[1-(tert-butoxycarbonyl)-L-prolyl]amino}methyl)cyclohexanecarboxylic acid
CID 667021
3-[[1-[2-(4,4-Difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoic acid
CID 58262857
Tert-butyl[(1s,2s)-3-(dimethylamino)-1-{[(3s)-3-fluoropyrrolidin-1-yl]carbonyl}-2-(4-hydroxycyclohexyl)-3-oxopropyl]carbamate
CID 59205302
Tert-butyl[(1s,2s)-1-{[(3s)-3-fluoropyrrolidin-1-yl]carbonyl}-2-(4-hydroxycyclohexyl)propyl]carbamate
CID 59205303
tert-butyl N-[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-(4-oxocyclohexyl)butan-2-yl]carbamate
CID 59205312
tert-butyl N-[(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-1,4-dioxo-3-(4-oxocyclohexyl)butan-2-yl]carbamate
CID 59205323
tert-butyl N-[(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-3-(4-hydroxycyclohexyl)-1-oxobutan-2-yl]carbamate
CID 59205324
4-{(1s,2s)-2-[(Tert-butoxycarbonyl)amino]-3-[(3s)-3-fluoropyrrolidin-1-yl]-1-methyl-3-oxopropyl}cyclohexanecarboxylic acid
CID 59205325
4-[(2S,3S)-1-(dimethylamino)-4-[(3S)-3-fluoropyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxobutan-2-yl]cyclohexane-1-carboxylic acid
CID 59205329
Butyl 4-{(1s,2s)-2-[(tert-butoxycarbonyl)amino]-3-[(3s)-3-fluoropyrrolidin-1-yl]-1-methyl-3-oxopropyl}cyclohexanecarboxylate
CID 68430640
[4-[(2S,3S)-4-(3,3-difluoropyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]cyclohexyl] N,N-diethylcarbamate
CID 68433770
butyl 4-[(2S,3S)-1-(dimethylamino)-4-[(3S)-3-fluoropyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxobutan-2-yl]cyclohexane-1-carboxylate
CID 68437509

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3S)-4-(3,3-difluoropyrrolidin-1-yl)-1-(dimethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxobutan-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2S,3S)-4-(3,3-difluoropyrrolidin-1-yl)-1-(dimethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxobutan-2-yl]cyclohexane-1-carboxylic acid (CID 59205301) is 4-[(2S,3S)-4-(3,3-difluoropyrrolidin-1-yl)-1-(dimethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxobutan-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2S,3S)-4-(3,3-difluoropyrrolidin-1-yl)-1-(dimethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxobutan-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2S,3S)-4-(3,3-difluoropyrrolidin-1-yl)-1-(dimethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxobutan-2-yl]cyclohexane-1-carboxylic acid is CN(C)C(=O)[C@@H](C1CCC(C(=O)O)CC1)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(F)(F)C1.
What is the InChIKey of 4-[(2S,3S)-4-(3,3-difluoropyrrolidin-1-yl)-1-(dimethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxobutan-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is SFYKPIQKQZGSGX-CKUJCDMFSA-N. The full InChI is InChI=1S/C22H35F2N3O6/c1-21(2,3)33-20(32)25-16(18(29)27-11-10-22(23,24)12-27)15(17(28)26(4)5)13-6-8-14(9-7-13)19(30)31/h13-16H,6-12H2,1-5H3,(H,25,32)(H,30,31)/t13?,14?,15-,16-/m0/s1.
What are the key properties of 4-[(2S,3S)-4-(3,3-difluoropyrrolidin-1-yl)-1-(dimethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxobutan-2-yl]cyclohexane-1-carboxylic acid?
4-[(2S,3S)-4-(3,3-difluoropyrrolidin-1-yl)-1-(dimethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxobutan-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 475.53 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3S)-4-(3,3-difluoropyrrolidin-1-yl)-1-(dimethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxobutan-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 59205301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).