(Z)-2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid

C13H21NO4 — CID 118937301

IUPAC(Z)-2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]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/h8,10H,5-7H2,1-4H3,(H,15,16)/b9-8-/t10-/m0/s1
InChIKeyZDWMXFYVQVMICU-QROTZFDESA-N
MW255.31 g/mol
LogP2.42
Rot. Bonds2

About (Z)-2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid

(Z)-2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid (PubChem CID 118937301) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is (Z)-2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid
PubChem CID118937301
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name(Z)-2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]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/h8,10H,5-7H2,1-4H3,(H,15,16)/b9-8-/t10-/m0/s1
InChIKeyZDWMXFYVQVMICU-QROTZFDESA-N
XLogP2.42
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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 (Z)-2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid with MolForge

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Related Compounds

tert-butyl (2S)-2-[(E)-2-methyl-3-oxo-3-(propan-2-ylamino)prop-1-enyl]pyrrolidine-1-carboxylate
CID 101233094
tert-butyl (2S)-2-(2-methylprop-1-enyl)piperidine-1-carboxylate
CID 45276350
tert-butyl 2-formylpiperidine-1-carboxylate;ethane
CID 145071320
tert-butyl (2S)-2-[(E)-2-hydroxy-2-methoxyethenyl]piperidine-1-carboxylate
CID 10400233
tert-butyl 2-[(E)-2-methyl-3-oxo-3-phenylmethoxyprop-1-enyl]pyrrolidine-1-carboxylate
CID 87793968
tert-butyl 2-(2-chloroethenyl)pyrrolidine-1-carboxylate
CID 150319571
(1-deuterio-2-methylpropan-2-yl) (2S)-2-formylpyrrolidine-1-carboxylate
CID 141124477
tert-butyl (2S)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
CID 11118647
tert-butyl 2-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate
CID 56993490
tert-butyl 2-[(E)-2-fluoro-3-oxo-3-(propan-2-ylamino)prop-1-enyl]pyrrolidine-1-carboxylate
CID 23237083
tert-butyl 2-(2-formylpyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 18699591
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143

Frequently Asked Questions

What is the IUPAC name of (Z)-2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid?
The IUPAC name of (Z)-2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid (CID 118937301) is (Z)-2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid is C/C(=C/[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (Z)-2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid?
The InChIKey is ZDWMXFYVQVMICU-QROTZFDESA-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/h8,10H,5-7H2,1-4H3,(H,15,16)/b9-8-/t10-/m0/s1.
What are the key properties of (Z)-2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid?
(Z)-2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid has a molecular weight of 255.31 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid is sourced from PubChem (CID 118937301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).