(3R)-2-methylidene-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]butanoic acid

C14H23NO4 — CID 147793948

IUPAC(3R)-2-methylidene-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]butanoic acid
SMILESC=C(C(=O)O)[C@@H](C)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO4/c1-9(10(2)12(16)17)11-7-6-8-15(11)13(18)19-14(3,4)5/h9,11H,2,6-8H2,1,3-5H3,(H,16,17)/t9-,11+/m1/s1
InChIKeyHKEOKVQVFVBEGO-KOLCDFICSA-N
MW269.34 g/mol
LogP2.66
Rot. Bonds3

About (3R)-2-methylidene-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]butanoic acid

(3R)-2-methylidene-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]butanoic acid (PubChem CID 147793948) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is (3R)-2-methylidene-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]butanoic acid.

Molecular Properties

Compound Name(3R)-2-methylidene-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]butanoic acid
PubChem CID147793948
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name(3R)-2-methylidene-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]butanoic acid
SMILESC=C(C(=O)O)[C@@H](C)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO4/c1-9(10(2)12(16)17)11-7-6-8-15(11)13(18)19-14(3,4)5/h9,11H,2,6-8H2,1,3-5H3,(H,16,17)/t9-,11+/m1/s1
InChIKeyHKEOKVQVFVBEGO-KOLCDFICSA-N
XLogP2.66
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-{[(2S)-1-[(tert-butoxy)carbonyl]pyrrolidin-2-yl]methyl}prop-2-enoic acid
CID 167721496
Tert-butyl 2-(2-methoxycarbonylprop-2-enyl)pyrrolidine-1-carboxylate
CID 164687099
2-{1-[(Tert-butoxy)carbonyl]pyrrolidin-2-yl}prop-2-enoic acid
CID 23091778
2-Methylidene-4-(1-methyl-5-oxopyrrolidin-3-yl)butanoic acid
CID 53691886
2-{1-[(Tert-butoxy)carbonyl]piperidin-3-yl}prop-2-enoic acid
CID 140002638
2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid
CID 165389383
tert-butyl (2S)-2-[(3R)-5-methoxy-5-oxopent-1-en-3-yl]pyrrolidine-1-carboxylate
CID 11781036
2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methyl]prop-2-enoic acid
CID 71714471
4-{1-[(Tert-butoxy)carbonyl]piperidin-3-yl}-2-methylidenebutanoic acid
CID 165683156
2-{[(2S)-1-acetylpyrrolidin-2-yl]methyl}prop-2-enoic acid
CID 167718011

Frequently Asked Questions

What is the IUPAC name of (3R)-2-methylidene-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]butanoic acid?
The IUPAC name of (3R)-2-methylidene-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]butanoic acid (CID 147793948) is (3R)-2-methylidene-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]butanoic acid.
What is the SMILES notation for (3R)-2-methylidene-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]butanoic acid?
The canonical SMILES for (3R)-2-methylidene-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]butanoic acid is C=C(C(=O)O)[C@@H](C)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of (3R)-2-methylidene-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]butanoic acid?
The InChIKey is HKEOKVQVFVBEGO-KOLCDFICSA-N. The full InChI is InChI=1S/C14H23NO4/c1-9(10(2)12(16)17)11-7-6-8-15(11)13(18)19-14(3,4)5/h9,11H,2,6-8H2,1,3-5H3,(H,16,17)/t9-,11+/m1/s1.
What are the key properties of (3R)-2-methylidene-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]butanoic acid?
(3R)-2-methylidene-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]butanoic acid has a molecular weight of 269.34 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-methylidene-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]butanoic acid is sourced from PubChem (CID 147793948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).