N-(1-amino-3-hydroxy-4,4-dimethylpentylidene)-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxypyrrolidine-2-carboxamide

C19H31F2N3O4 — CID 90718861

IUPACN-(1-amino-3-hydroxy-4,4-dimethylpentylidene)-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(C)(C)C(O)C/C(N)=N/C(=O)C1CC(O)CN1C(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C19H31F2N3O4/c1-18(2,3)14(26)9-15(22)23-16(27)13-8-12(25)10-24(13)17(28)11-4-6-19(20,21)7-5-11/h11-14,25-26H,4-10H2,1-3H3,(H2,22,23,27)
InChIKeyQKDQQRVNOIHJNX-UHFFFAOYSA-N
MW403.47 g/mol
LogP1.45
Rot. Bonds4

About N-(1-amino-3-hydroxy-4,4-dimethylpentylidene)-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxypyrrolidine-2-carboxamide

N-(1-amino-3-hydroxy-4,4-dimethylpentylidene)-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 90718861) has the molecular formula C19H31F2N3O4 and a molecular weight of 403.47 g/mol. Its IUPAC name is N-(1-amino-3-hydroxy-4,4-dimethylpentylidene)-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(1-amino-3-hydroxy-4,4-dimethylpentylidene)-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxypyrrolidine-2-carboxamide
PubChem CID90718861
Molecular FormulaC19H31F2N3O4
Molecular Weight403.47 g/mol
Exact Mass403.23
IUPAC NameN-(1-amino-3-hydroxy-4,4-dimethylpentylidene)-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(C)(C)C(O)C/C(N)=N/C(=O)C1CC(O)CN1C(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C19H31F2N3O4/c1-18(2,3)14(26)9-15(22)23-16(27)13-8-12(25)10-24(13)17(28)11-4-6-19(20,21)7-5-11/h11-14,25-26H,4-10H2,1-3H3,(H2,22,23,27)
InChIKeyQKDQQRVNOIHJNX-UHFFFAOYSA-N
XLogP1.45
TPSA116.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2-tert-butyl-4,4-difluoropyrrolidin-1-yl)-(4,4-difluorocyclohexyl)methanone
CID 67953155
1-[(2S)-2-[4-(4,4-difluorocyclohexyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175465994
(2S,4S)-1-(cyclobutanecarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 30046185
1-(cyclobutanecarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 16775594
(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 146522625
1-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 175936026
1-(3-amino-2,2,3-trimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide
CID 65269624
(2S,4R)-1-(cycloheptanecarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 55262089
1-(4-butylcyclohexanecarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 43184481
tert-butyl (3R)-4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazine-1-carboxylate
CID 68937938
(2S,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxy-N-(3-phenyl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide
CID 67953260
4-hydroxy-1-propanoylpyrrolidine-2-carboxamide
CID 64591082

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-3-hydroxy-4,4-dimethylpentylidene)-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of N-(1-amino-3-hydroxy-4,4-dimethylpentylidene)-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxypyrrolidine-2-carboxamide (CID 90718861) is N-(1-amino-3-hydroxy-4,4-dimethylpentylidene)-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for N-(1-amino-3-hydroxy-4,4-dimethylpentylidene)-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for N-(1-amino-3-hydroxy-4,4-dimethylpentylidene)-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxypyrrolidine-2-carboxamide is CC(C)(C)C(O)C/C(N)=N/C(=O)C1CC(O)CN1C(=O)C1CCC(F)(F)CC1.
What is the InChIKey of N-(1-amino-3-hydroxy-4,4-dimethylpentylidene)-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is QKDQQRVNOIHJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31F2N3O4/c1-18(2,3)14(26)9-15(22)23-16(27)13-8-12(25)10-24(13)17(28)11-4-6-19(20,21)7-5-11/h11-14,25-26H,4-10H2,1-3H3,(H2,22,23,27).
What are the key properties of N-(1-amino-3-hydroxy-4,4-dimethylpentylidene)-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxypyrrolidine-2-carboxamide?
N-(1-amino-3-hydroxy-4,4-dimethylpentylidene)-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 403.47 g/mol, XLogP of 1.45, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-3-hydroxy-4,4-dimethylpentylidene)-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 90718861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).