(4S)-4-[(4,4-difluorocyclohexyl)-(2,2-dimethylpropanoyl)amino]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid

C22H37F2N2O5+ — CID 91473760

IUPAC(4S)-4-[(4,4-difluorocyclohexyl)-(2,2-dimethylpropanoyl)amino]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid
SMILESCC1C[C@H](N(C(=O)C(C)(C)C)C2CCC(F)(F)CC2)C[N+]1(C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C22H36F2N2O5/c1-14-12-16(13-26(14,18(28)29)19(30)31-21(5,6)7)25(17(27)20(2,3)4)15-8-10-22(23,24)11-9-15/h14-16H,8-13H2,1-7H3/p+1/t14?,16-,26?/m0/s1
InChIKeyONVNPILWDRIBCT-VPCRIARGSA-O
MW447.54 g/mol
LogP5.03
Rot. Bonds2

About (4S)-4-[(4,4-difluorocyclohexyl)-(2,2-dimethylpropanoyl)amino]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid

(4S)-4-[(4,4-difluorocyclohexyl)-(2,2-dimethylpropanoyl)amino]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid (PubChem CID 91473760) has the molecular formula C22H37F2N2O5+ and a molecular weight of 447.54 g/mol. Its IUPAC name is (4S)-4-[(4,4-difluorocyclohexyl)-(2,2-dimethylpropanoyl)amino]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(4S)-4-[(4,4-difluorocyclohexyl)-(2,2-dimethylpropanoyl)amino]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid
PubChem CID91473760
Molecular FormulaC22H37F2N2O5+
Molecular Weight447.54 g/mol
Exact Mass447.27
IUPAC Name(4S)-4-[(4,4-difluorocyclohexyl)-(2,2-dimethylpropanoyl)amino]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid
SMILESCC1C[C@H](N(C(=O)C(C)(C)C)C2CCC(F)(F)CC2)C[N+]1(C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C22H36F2N2O5/c1-14-12-16(13-26(14,18(28)29)19(30)31-21(5,6)7)25(17(27)20(2,3)4)15-8-10-22(23,24)11-9-15/h14-16H,8-13H2,1-7H3/p+1/t14?,16-,26?/m0/s1
InChIKeyONVNPILWDRIBCT-VPCRIARGSA-O
XLogP5.03
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2S,4S)-4-[(4,4-difluorocyclohexyl)-(2,2-dimethylpropanoyl)amino]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 67357961
(4R)-4-(aminomethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid
CID 57322446
tert-butyl (2S,4S)-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 66970916
(2S,4S)-4-[(4,4-dimethylcyclohexyl)-(2-methylpropanoyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 66971228
tert-butyl N-[2-[(4,4-difluorocyclohexyl)-methylamino]ethyl]carbamate
CID 139389518
(2S,4S)-4-[(4,4-dimethylcyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 66971194
tert-butyl N,N-di(cyclobutyl)carbamate
CID 162343429
cis-(1S,2R)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 138597999
tert-butyl (2S,4S)-2-(dimethylcarbamoyl)-4-[(4,4-dimethylcyclohexyl)-(2-methylpropanoyl)amino]pyrrolidine-1-carboxylate
CID 66970881
tert-butyl N-(3,3-difluorocyclohexyl)-N-methylcarbamate
CID 154432366
(2S,4S)-4-[2,2-dimethylpropanoyl-(1-methylcyclohexyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 174160199
3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid
CID 23443973

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(4,4-difluorocyclohexyl)-(2,2-dimethylpropanoyl)amino]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (4S)-4-[(4,4-difluorocyclohexyl)-(2,2-dimethylpropanoyl)amino]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid (CID 91473760) is (4S)-4-[(4,4-difluorocyclohexyl)-(2,2-dimethylpropanoyl)amino]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (4S)-4-[(4,4-difluorocyclohexyl)-(2,2-dimethylpropanoyl)amino]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (4S)-4-[(4,4-difluorocyclohexyl)-(2,2-dimethylpropanoyl)amino]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid is CC1C[C@H](N(C(=O)C(C)(C)C)C2CCC(F)(F)CC2)C[N+]1(C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of (4S)-4-[(4,4-difluorocyclohexyl)-(2,2-dimethylpropanoyl)amino]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is ONVNPILWDRIBCT-VPCRIARGSA-O. The full InChI is InChI=1S/C22H36F2N2O5/c1-14-12-16(13-26(14,18(28)29)19(30)31-21(5,6)7)25(17(27)20(2,3)4)15-8-10-22(23,24)11-9-15/h14-16H,8-13H2,1-7H3/p+1/t14?,16-,26?/m0/s1.
What are the key properties of (4S)-4-[(4,4-difluorocyclohexyl)-(2,2-dimethylpropanoyl)amino]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid?
(4S)-4-[(4,4-difluorocyclohexyl)-(2,2-dimethylpropanoyl)amino]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 447.54 g/mol, XLogP of 5.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(4,4-difluorocyclohexyl)-(2,2-dimethylpropanoyl)amino]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 91473760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).