(3R,4R)-4-cyclopropyl-1-[2-(2,2-dimethylpropanoylamino)propanoyl]pyrrolidine-3-carboxylic acid

C16H26N2O4 — CID 120980132

IUPAC(3R,4R)-4-cyclopropyl-1-[2-(2,2-dimethylpropanoylamino)propanoyl]pyrrolidine-3-carboxylic acid
SMILESCC(NC(=O)C(C)(C)C)C(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1
InChIInChI=1S/C16H26N2O4/c1-9(17-15(22)16(2,3)4)13(19)18-7-11(10-5-6-10)12(8-18)14(20)21/h9-12H,5-8H2,1-4H3,(H,17,22)(H,20,21)/t9?,11-,12+/m1/s1
InChIKeyKHIZPSAKZYXNMQ-QZNDUUOJSA-N
MW310.39 g/mol
LogP1.11
Rot. Bonds4

About (3R,4R)-4-cyclopropyl-1-[2-(2,2-dimethylpropanoylamino)propanoyl]pyrrolidine-3-carboxylic acid

(3R,4R)-4-cyclopropyl-1-[2-(2,2-dimethylpropanoylamino)propanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 120980132) has the molecular formula C16H26N2O4 and a molecular weight of 310.39 g/mol. Its IUPAC name is (3R,4R)-4-cyclopropyl-1-[2-(2,2-dimethylpropanoylamino)propanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-cyclopropyl-1-[2-(2,2-dimethylpropanoylamino)propanoyl]pyrrolidine-3-carboxylic acid
PubChem CID120980132
Molecular FormulaC16H26N2O4
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC Name(3R,4R)-4-cyclopropyl-1-[2-(2,2-dimethylpropanoylamino)propanoyl]pyrrolidine-3-carboxylic acid
SMILESCC(NC(=O)C(C)(C)C)C(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1
InChIInChI=1S/C16H26N2O4/c1-9(17-15(22)16(2,3)4)13(19)18-7-11(10-5-6-10)12(8-18)14(20)21/h9-12H,5-8H2,1-4H3,(H,17,22)(H,20,21)/t9?,11-,12+/m1/s1
InChIKeyKHIZPSAKZYXNMQ-QZNDUUOJSA-N
XLogP1.11
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-1-[2-[(2-cyclohexylacetyl)amino]propanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120978984
(3R,4R)-4-cyclopropyl-1-[2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-3-carboxylic acid
CID 120979034
N-[1-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 136534159
(3R)-1-[2-(2,2-dimethylpropanoylamino)propanoyl]piperidine-3-carboxylic acid
CID 81118861
(3R,4R)-4-cyclopropyl-1-(2-ethylsulfanyl-3-methylbutanoyl)pyrrolidine-3-carboxylic acid
CID 120978673
(3R,4R)-4-cyclopropyl-1-(2,2-dimethylbutanoyl)pyrrolidine-3-carboxylic acid
CID 120979600
(3R,4R)-1-(2-butylsulfanylpropanoyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979823
(3R,4R)-1-[2-(4-bromophenyl)sulfanylpropanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120978412
(3R,4R)-1-[2-(4-chlorophenyl)sulfanylpropanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979357
N-[1-[4-(hydroxymethyl)piperidin-1-yl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 54878882
(2S)-1-[2-(2,2-dimethylpropanoylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 61137826
1-[2-(2,2-dimethylpropanoylamino)propanoyl]-3-methylpiperidine-2-carboxylic acid
CID 107069683

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-cyclopropyl-1-[2-(2,2-dimethylpropanoylamino)propanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-cyclopropyl-1-[2-(2,2-dimethylpropanoylamino)propanoyl]pyrrolidine-3-carboxylic acid (CID 120980132) is (3R,4R)-4-cyclopropyl-1-[2-(2,2-dimethylpropanoylamino)propanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-cyclopropyl-1-[2-(2,2-dimethylpropanoylamino)propanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-cyclopropyl-1-[2-(2,2-dimethylpropanoylamino)propanoyl]pyrrolidine-3-carboxylic acid is CC(NC(=O)C(C)(C)C)C(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1.
What is the InChIKey of (3R,4R)-4-cyclopropyl-1-[2-(2,2-dimethylpropanoylamino)propanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is KHIZPSAKZYXNMQ-QZNDUUOJSA-N. The full InChI is InChI=1S/C16H26N2O4/c1-9(17-15(22)16(2,3)4)13(19)18-7-11(10-5-6-10)12(8-18)14(20)21/h9-12H,5-8H2,1-4H3,(H,17,22)(H,20,21)/t9?,11-,12+/m1/s1.
What are the key properties of (3R,4R)-4-cyclopropyl-1-[2-(2,2-dimethylpropanoylamino)propanoyl]pyrrolidine-3-carboxylic acid?
(3R,4R)-4-cyclopropyl-1-[2-(2,2-dimethylpropanoylamino)propanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 310.39 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-cyclopropyl-1-[2-(2,2-dimethylpropanoylamino)propanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120980132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).