2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetic acid

C19H33N3O4 — CID 28959631

IUPAC2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetic acid
SMILESCC(C)(C)C(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCC[C@H]2C(N)=O)C1
InChIInChI=1S/C19H33N3O4/c1-19(2,3)18(26)22-10-6-13(11-16(23)24)14(12-22)7-9-21-8-4-5-15(21)17(20)25/h13-15H,4-12H2,1-3H3,(H2,20,25)(H,23,24)/t13-,14-,15-/m0/s1
InChIKeyWMENMDXMKVWLFF-KKUMJFAQSA-N
MW367.49 g/mol
LogP1.31
Rot. Bonds6

About 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetic acid

2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetic acid (PubChem CID 28959631) has the molecular formula C19H33N3O4 and a molecular weight of 367.49 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetic acid
PubChem CID28959631
Molecular FormulaC19H33N3O4
Molecular Weight367.49 g/mol
Exact Mass367.25
IUPAC Name2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetic acid
SMILESCC(C)(C)C(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCC[C@H]2C(N)=O)C1
InChIInChI=1S/C19H33N3O4/c1-19(2,3)18(26)22-10-6-13(11-16(23)24)14(12-22)7-9-21-8-4-5-15(21)17(20)25/h13-15H,4-12H2,1-3H3,(H2,20,25)(H,23,24)/t13-,14-,15-/m0/s1
InChIKeyWMENMDXMKVWLFF-KKUMJFAQSA-N
XLogP1.31
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetic acid (CID 28959631) is 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetic acid is CC(C)(C)C(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCC[C@H]2C(N)=O)C1.
What is the InChIKey of 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetic acid?
The InChIKey is WMENMDXMKVWLFF-KKUMJFAQSA-N. The full InChI is InChI=1S/C19H33N3O4/c1-19(2,3)18(26)22-10-6-13(11-16(23)24)14(12-22)7-9-21-8-4-5-15(21)17(20)25/h13-15H,4-12H2,1-3H3,(H2,20,25)(H,23,24)/t13-,14-,15-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetic acid?
2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetic acid has a molecular weight of 367.49 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 28959631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).