tert-butyl (2S,4S)-2-(dimethylcarbamoyl)-4-[(4,4-dimethylcyclohexyl)-(2-methylpropanoyl)amino]pyrrolidine-1-carboxylate

C24H43N3O4 — CID 66970881

IUPACtert-butyl (2S,4S)-2-(dimethylcarbamoyl)-4-[(4,4-dimethylcyclohexyl)-(2-methylpropanoyl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)C(=O)N(C1CCC(C)(C)CC1)[C@H]1C[C@@H](C(=O)N(C)C)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H43N3O4/c1-16(2)20(28)27(17-10-12-24(6,7)13-11-17)18-14-19(21(29)25(8)9)26(15-18)22(30)31-23(3,4)5/h16-19H,10-15H2,1-9H3/t18-,19-/m0/s1
InChIKeyHZJNCSDWORXLSZ-OALUTQOASA-N
MW437.63 g/mol
LogP3.91
Rot. Bonds4

About tert-butyl (2S,4S)-2-(dimethylcarbamoyl)-4-[(4,4-dimethylcyclohexyl)-(2-methylpropanoyl)amino]pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-(dimethylcarbamoyl)-4-[(4,4-dimethylcyclohexyl)-(2-methylpropanoyl)amino]pyrrolidine-1-carboxylate (PubChem CID 66970881) has the molecular formula C24H43N3O4 and a molecular weight of 437.63 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-(dimethylcarbamoyl)-4-[(4,4-dimethylcyclohexyl)-(2-methylpropanoyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-(dimethylcarbamoyl)-4-[(4,4-dimethylcyclohexyl)-(2-methylpropanoyl)amino]pyrrolidine-1-carboxylate
PubChem CID66970881
Molecular FormulaC24H43N3O4
Molecular Weight437.63 g/mol
Exact Mass437.33
IUPAC Nametert-butyl (2S,4S)-2-(dimethylcarbamoyl)-4-[(4,4-dimethylcyclohexyl)-(2-methylpropanoyl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)C(=O)N(C1CCC(C)(C)CC1)[C@H]1C[C@@H](C(=O)N(C)C)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H43N3O4/c1-16(2)20(28)27(17-10-12-24(6,7)13-11-17)18-14-19(21(29)25(8)9)26(15-18)22(30)31-23(3,4)5/h16-19H,10-15H2,1-9H3/t18-,19-/m0/s1
InChIKeyHZJNCSDWORXLSZ-OALUTQOASA-N
XLogP3.91
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.63
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S,4S)-2-(dimethylcarbamoyl)-4-[(4,4-dimethylcyclohexyl)-(2-methylpropanoyl)amino]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

(2S,4S)-4-[(4,4-dimethylcyclohexyl)-(2-methylpropanoyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 66971228
(2S,4S)-4-[(4,4-dimethylcyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 66971194
(2S,4S)-4-[(4,4-dimethylcyclohexyl)-methylsulfonylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 66971304
tert-butyl (2S,4S)-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 66970916
tert-butyl (2S,4S)-4-[(4,4-dimethylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate
CID 67391463
tert-butyl (2S,4R)-4-(cyanomethoxy)-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate
CID 67428434
(2S,4S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-cyclopropylpyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N,N-dimethylpyrrolidine-2-carboxamide
CID 24826517
(2S,4S)-4-[2,2-dimethylpropanoyl-(1-methylcyclohexyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 174160199
tert-butyl (4R)-4-methoxy-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate
CID 126608604
tert-butyl 3-[[(2S)-2-aminopropanoyl]-methylamino]pyrrolidine-1-carboxylate
CID 66564091
tert-butyl (2S,4S)-2-(dimethylcarbamoyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
CID 57063871
tert-butyl (2S,4S)-4-(2,4-difluoroanilino)-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate
CID 66970978

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-(dimethylcarbamoyl)-4-[(4,4-dimethylcyclohexyl)-(2-methylpropanoyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-(dimethylcarbamoyl)-4-[(4,4-dimethylcyclohexyl)-(2-methylpropanoyl)amino]pyrrolidine-1-carboxylate (CID 66970881) is tert-butyl (2S,4S)-2-(dimethylcarbamoyl)-4-[(4,4-dimethylcyclohexyl)-(2-methylpropanoyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-(dimethylcarbamoyl)-4-[(4,4-dimethylcyclohexyl)-(2-methylpropanoyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-(dimethylcarbamoyl)-4-[(4,4-dimethylcyclohexyl)-(2-methylpropanoyl)amino]pyrrolidine-1-carboxylate is CC(C)C(=O)N(C1CCC(C)(C)CC1)[C@H]1C[C@@H](C(=O)N(C)C)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S,4S)-2-(dimethylcarbamoyl)-4-[(4,4-dimethylcyclohexyl)-(2-methylpropanoyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is HZJNCSDWORXLSZ-OALUTQOASA-N. The full InChI is InChI=1S/C24H43N3O4/c1-16(2)20(28)27(17-10-12-24(6,7)13-11-17)18-14-19(21(29)25(8)9)26(15-18)22(30)31-23(3,4)5/h16-19H,10-15H2,1-9H3/t18-,19-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-(dimethylcarbamoyl)-4-[(4,4-dimethylcyclohexyl)-(2-methylpropanoyl)amino]pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-(dimethylcarbamoyl)-4-[(4,4-dimethylcyclohexyl)-(2-methylpropanoyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 437.63 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-(dimethylcarbamoyl)-4-[(4,4-dimethylcyclohexyl)-(2-methylpropanoyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66970881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).