2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]prop-2-enoic acid

C13H21NO4 — CID 167721496

IUPAC2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]prop-2-enoic acid
SMILESC=C(C[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C13H21NO4/c1-9(11(15)16)8-10-6-5-7-14(10)12(17)18-13(2,3)4/h10H,1,5-8H2,2-4H3,(H,15,16)/t10-/m0/s1
InChIKeyRUZJUDDPWZVXCB-JTQLQIEISA-N
MW255.31 g/mol
LogP2.42
Rot. Bonds3

About 2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]prop-2-enoic acid

2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]prop-2-enoic acid (PubChem CID 167721496) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]prop-2-enoic acid
PubChem CID167721496
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]prop-2-enoic acid
SMILESC=C(C[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C13H21NO4/c1-9(11(15)16)8-10-6-5-7-14(10)12(17)18-13(2,3)4/h10H,1,5-8H2,2-4H3,(H,15,16)/t10-/m0/s1
InChIKeyRUZJUDDPWZVXCB-JTQLQIEISA-N
XLogP2.42
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]prop-2-enoic 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-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]prop-2-enoic acid (CID 167721496) is 2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]prop-2-enoic acid is C=C(C[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]prop-2-enoic acid?
The InChIKey is RUZJUDDPWZVXCB-JTQLQIEISA-N. The full InChI is InChI=1S/C13H21NO4/c1-9(11(15)16)8-10-6-5-7-14(10)12(17)18-13(2,3)4/h10H,1,5-8H2,2-4H3,(H,15,16)/t10-/m0/s1.
What are the key properties of 2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]prop-2-enoic acid?
2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]prop-2-enoic acid has a molecular weight of 255.31 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]prop-2-enoic acid is sourced from PubChem (CID 167721496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).