[(2S)-1-[(2S,3R)-2-carbamoyl-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

C14H25N3O4 — CID 131996811

IUPAC[(2S)-1-[(2S,3R)-2-carbamoyl-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
SMILESCC[C@@H]1CCN(C(=O)[C@@H](NC(=O)O)C(C)(C)C)[C@@H]1C(N)=O
InChIInChI=1S/C14H25N3O4/c1-5-8-6-7-17(9(8)11(15)18)12(19)10(14(2,3)4)16-13(20)21/h8-10,16H,5-7H2,1-4H3,(H2,15,18)(H,20,21)/t8-,9+,10-/m1/s1
InChIKeyOHZFMGPRGGACES-KXUCPTDWSA-N
MW299.37 g/mol
LogP0.78
Rot. Bonds4

About [(2S)-1-[(2S,3R)-2-carbamoyl-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[(2S,3R)-2-carbamoyl-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 131996811) has the molecular formula C14H25N3O4 and a molecular weight of 299.37 g/mol. Its IUPAC name is [(2S)-1-[(2S,3R)-2-carbamoyl-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[(2S,3R)-2-carbamoyl-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
PubChem CID131996811
Molecular FormulaC14H25N3O4
Molecular Weight299.37 g/mol
Exact Mass299.18
IUPAC Name[(2S)-1-[(2S,3R)-2-carbamoyl-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
SMILESCC[C@@H]1CCN(C(=O)[C@@H](NC(=O)O)C(C)(C)C)[C@@H]1C(N)=O
InChIInChI=1S/C14H25N3O4/c1-5-8-6-7-17(9(8)11(15)18)12(19)10(14(2,3)4)16-13(20)21/h8-10,16H,5-7H2,1-4H3,(H2,15,18)(H,20,21)/t8-,9+,10-/m1/s1
InChIKeyOHZFMGPRGGACES-KXUCPTDWSA-N
XLogP0.78
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid
CID 169193487
(2S,3R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid
CID 170165765
tert-butyl (2S,3S)-1-[2-[(2-aminoacetyl)amino]-3,3-dimethylbutanoyl]-3-propylpyrrolidine-2-carboxylate
CID 144562783
[(2S)-1-[(1S,4S)-5-(2-aminoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 68895809
(2S,3R)-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-methoxypyrrolidine-2-carboxylic acid
CID 170165386
1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxylic acid
CID 169193490
(2S,3R)-N-(1-amino-1,2-dioxoheptan-3-yl)-1-[2-(carbamoylamino)-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
CID 143359672
1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 70287135
(2S,3S)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 54475314
(2S,3R)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 86326501
N-(3-amino-2,3-dioxopropyl)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
CID 143315628
methyl 4-cyclopropyl-3-[[(2S,3S)-1-[(2S)-3,3-dimethyl-2-(2-methylpropanoylamino)butanoyl]-3-(2-methylpropyl)pyrrolidine-2-carbonyl]amino]-2-hydroxybutanoate
CID 165393746

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S,3R)-2-carbamoyl-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[(2S,3R)-2-carbamoyl-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (CID 131996811) is [(2S)-1-[(2S,3R)-2-carbamoyl-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[(2S,3R)-2-carbamoyl-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[(2S,3R)-2-carbamoyl-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is CC[C@@H]1CCN(C(=O)[C@@H](NC(=O)O)C(C)(C)C)[C@@H]1C(N)=O.
What is the InChIKey of [(2S)-1-[(2S,3R)-2-carbamoyl-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
The InChIKey is OHZFMGPRGGACES-KXUCPTDWSA-N. The full InChI is InChI=1S/C14H25N3O4/c1-5-8-6-7-17(9(8)11(15)18)12(19)10(14(2,3)4)16-13(20)21/h8-10,16H,5-7H2,1-4H3,(H2,15,18)(H,20,21)/t8-,9+,10-/m1/s1.
What are the key properties of [(2S)-1-[(2S,3R)-2-carbamoyl-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
[(2S)-1-[(2S,3R)-2-carbamoyl-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 299.37 g/mol, XLogP of 0.78, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S,3R)-2-carbamoyl-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 131996811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).