4-[cyclobutyl(3-hydroxypropyl)amino]-2-methylbut-2-enoic acid

C12H21NO3 — CID 102863829

IUPAC4-[cyclobutyl(3-hydroxypropyl)amino]-2-methylbut-2-enoic acid
SMILESCC(=CCN(CCCO)C1CCC1)C(=O)O
InChIInChI=1S/C12H21NO3/c1-10(12(15)16)6-8-13(7-3-9-14)11-4-2-5-11/h6,11,14H,2-5,7-9H2,1H3,(H,15,16)
InChIKeyZVYZNNZLWBLJGU-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.25
Rot. Bonds7

About 4-[cyclobutyl(3-hydroxypropyl)amino]-2-methylbut-2-enoic acid

4-[cyclobutyl(3-hydroxypropyl)amino]-2-methylbut-2-enoic acid (PubChem CID 102863829) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 4-[cyclobutyl(3-hydroxypropyl)amino]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[cyclobutyl(3-hydroxypropyl)amino]-2-methylbut-2-enoic acid
PubChem CID102863829
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name4-[cyclobutyl(3-hydroxypropyl)amino]-2-methylbut-2-enoic acid
SMILESCC(=CCN(CCCO)C1CCC1)C(=O)O
InChIInChI=1S/C12H21NO3/c1-10(12(15)16)6-8-13(7-3-9-14)11-4-2-5-11/h6,11,14H,2-5,7-9H2,1H3,(H,15,16)
InChIKeyZVYZNNZLWBLJGU-UHFFFAOYSA-N
XLogP1.25
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[cyclopentyl(2-hydroxyethyl)amino]-2-ethylbut-2-enoic acid
CID 77101656
2-[cyclopentyl(3-methylbut-2-enyl)amino]ethanol
CID 62014272
4-[cyclobutyl(3-hydroxypropyl)amino]butan-1-ol
CID 102848477
3-[cycloheptyl(3-hydroxypropyl)amino]propanoic acid
CID 82330129
3-[cyclobutyl(3-hydroxypropyl)amino]propanal
CID 102864313
2-methyl-4-[methyl-(3-methylcyclohexyl)amino]but-2-enoic acid
CID 77076199
3-[5-bromopentyl(cyclobutyl)amino]propan-1-ol
CID 102869386
4-[(2-amino-2-oxoethyl)-cyclopentylamino]-2-ethylbut-2-enoic acid
CID 77100996
2-[cyclobutyl(3-hydroxypropyl)amino]-N-cyclohexyl-N-methylacetamide
CID 102848635
3-[cyclobutyl(2-fluoroethyl)amino]propan-1-ol
CID 102848338
6-[cyclobutyl(3-hydroxypropyl)amino]hexanehydrazide
CID 102873673
methyl 3-[cyclobutyl(3-hydroxypropyl)amino]-2,2-dimethylpropanoate
CID 102858467

Frequently Asked Questions

What is the IUPAC name of 4-[cyclobutyl(3-hydroxypropyl)amino]-2-methylbut-2-enoic acid?
The IUPAC name of 4-[cyclobutyl(3-hydroxypropyl)amino]-2-methylbut-2-enoic acid (CID 102863829) is 4-[cyclobutyl(3-hydroxypropyl)amino]-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-[cyclobutyl(3-hydroxypropyl)amino]-2-methylbut-2-enoic acid?
The canonical SMILES for 4-[cyclobutyl(3-hydroxypropyl)amino]-2-methylbut-2-enoic acid is CC(=CCN(CCCO)C1CCC1)C(=O)O.
What is the InChIKey of 4-[cyclobutyl(3-hydroxypropyl)amino]-2-methylbut-2-enoic acid?
The InChIKey is ZVYZNNZLWBLJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-10(12(15)16)6-8-13(7-3-9-14)11-4-2-5-11/h6,11,14H,2-5,7-9H2,1H3,(H,15,16).
What are the key properties of 4-[cyclobutyl(3-hydroxypropyl)amino]-2-methylbut-2-enoic acid?
4-[cyclobutyl(3-hydroxypropyl)amino]-2-methylbut-2-enoic acid has a molecular weight of 227.30 g/mol, XLogP of 1.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclobutyl(3-hydroxypropyl)amino]-2-methylbut-2-enoic acid is sourced from PubChem (CID 102863829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).