3-[(3R,4S)-3-hydroxy-1-prop-2-enoxycarbonylpiperidin-4-yl]propanoic acid

C12H19NO5 — CID 66870234

IUPAC3-[(3R,4S)-3-hydroxy-1-prop-2-enoxycarbonylpiperidin-4-yl]propanoic acid
SMILESC=CCOC(=O)N1CC[C@H](CCC(=O)O)[C@@H](O)C1
InChIInChI=1S/C12H19NO5/c1-2-7-18-12(17)13-6-5-9(10(14)8-13)3-4-11(15)16/h2,9-10,14H,1,3-8H2,(H,15,16)/t9-,10-/m0/s1
InChIKeyMVLNNGHIGCQRDV-UWVGGRQHSA-N
MW257.29 g/mol
LogP0.86
Rot. Bonds5

About 3-[(3R,4S)-3-hydroxy-1-prop-2-enoxycarbonylpiperidin-4-yl]propanoic acid

3-[(3R,4S)-3-hydroxy-1-prop-2-enoxycarbonylpiperidin-4-yl]propanoic acid (PubChem CID 66870234) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is 3-[(3R,4S)-3-hydroxy-1-prop-2-enoxycarbonylpiperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,4S)-3-hydroxy-1-prop-2-enoxycarbonylpiperidin-4-yl]propanoic acid
PubChem CID66870234
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name3-[(3R,4S)-3-hydroxy-1-prop-2-enoxycarbonylpiperidin-4-yl]propanoic acid
SMILESC=CCOC(=O)N1CC[C@H](CCC(=O)O)[C@@H](O)C1
InChIInChI=1S/C12H19NO5/c1-2-7-18-12(17)13-6-5-9(10(14)8-13)3-4-11(15)16/h2,9-10,14H,1,3-8H2,(H,15,16)/t9-,10-/m0/s1
InChIKeyMVLNNGHIGCQRDV-UWVGGRQHSA-N
XLogP0.86
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(3R,4S)-3-hydroxy-1-prop-2-enoxycarbonylpiperidin-4-yl]propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

prop-2-enyl (3S)-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 165416751
prop-2-enyl 3-(1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 112627490
prop-2-enyl 4-iodopiperidine-1-carboxylate
CID 130407658
3-[(1-prop-2-enoxycarbonylazetidin-3-yl)methoxy]propanoic acid
CID 167720835
prop-2-enyl 3-(benzhydrylideneamino)pyrrolidine-1-carboxylate
CID 20800570
prop-2-enyl 3-[(2-bromoacetyl)amino]pyrrolidine-1-carboxylate
CID 67597256
1-ethyl-4-prop-2-enoxycarbonylpiperazine-2-carboxylic acid
CID 167729197
2-[4-(1-prop-2-enoxycarbonylpiperidin-4-yl)phenyl]acetic acid
CID 166000959
prop-2-enyl (3R,4S)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 11011830
3-phenyl-3-(1-prop-2-enoxycarbonylpiperidin-4-yl)propanoic acid
CID 167722036
benzyl 4-benzyl-3-hydroxypiperidine-1-carboxylate
CID 142093012
2-[(3R,4R)-3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
CID 11448588

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-3-hydroxy-1-prop-2-enoxycarbonylpiperidin-4-yl]propanoic acid?
The IUPAC name of 3-[(3R,4S)-3-hydroxy-1-prop-2-enoxycarbonylpiperidin-4-yl]propanoic acid (CID 66870234) is 3-[(3R,4S)-3-hydroxy-1-prop-2-enoxycarbonylpiperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[(3R,4S)-3-hydroxy-1-prop-2-enoxycarbonylpiperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[(3R,4S)-3-hydroxy-1-prop-2-enoxycarbonylpiperidin-4-yl]propanoic acid is C=CCOC(=O)N1CC[C@H](CCC(=O)O)[C@@H](O)C1.
What is the InChIKey of 3-[(3R,4S)-3-hydroxy-1-prop-2-enoxycarbonylpiperidin-4-yl]propanoic acid?
The InChIKey is MVLNNGHIGCQRDV-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H19NO5/c1-2-7-18-12(17)13-6-5-9(10(14)8-13)3-4-11(15)16/h2,9-10,14H,1,3-8H2,(H,15,16)/t9-,10-/m0/s1.
What are the key properties of 3-[(3R,4S)-3-hydroxy-1-prop-2-enoxycarbonylpiperidin-4-yl]propanoic acid?
3-[(3R,4S)-3-hydroxy-1-prop-2-enoxycarbonylpiperidin-4-yl]propanoic acid has a molecular weight of 257.29 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-3-hydroxy-1-prop-2-enoxycarbonylpiperidin-4-yl]propanoic acid is sourced from PubChem (CID 66870234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).