(E)-4-[cyclopropylmethyl(ethyl)amino]but-2-enoic acid

C10H17NO2 — CID 63956628

IUPAC(E)-4-[cyclopropylmethyl(ethyl)amino]but-2-enoic acid
SMILESCCN(C/C=C/C(=O)O)CC1CC1
InChIInChI=1S/C10H17NO2/c1-2-11(8-9-5-6-9)7-3-4-10(12)13/h3-4,9H,2,5-8H2,1H3,(H,12,13)/b4-3+
InChIKeyBOWQXPRMFQBWAG-ONEGZZNKSA-N
MW183.25 g/mol
LogP1.36
Rot. Bonds6

About (E)-4-[cyclopropylmethyl(ethyl)amino]but-2-enoic acid

(E)-4-[cyclopropylmethyl(ethyl)amino]but-2-enoic acid (PubChem CID 63956628) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is (E)-4-[cyclopropylmethyl(ethyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[cyclopropylmethyl(ethyl)amino]but-2-enoic acid
PubChem CID63956628
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name(E)-4-[cyclopropylmethyl(ethyl)amino]but-2-enoic acid
SMILESCCN(C/C=C/C(=O)O)CC1CC1
InChIInChI=1S/C10H17NO2/c1-2-11(8-9-5-6-9)7-3-4-10(12)13/h3-4,9H,2,5-8H2,1H3,(H,12,13)/b4-3+
InChIKeyBOWQXPRMFQBWAG-ONEGZZNKSA-N
XLogP1.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[cyclopropylmethyl-[2-(diethylamino)ethyl]amino]acetic acid
CID 43656536
(E)-4-[cyclohexylmethyl(methyl)amino]but-2-enoic acid
CID 62343320
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]but-2-enoic acid
CID 79386710
3-[3-[[cyclopropylmethyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76996477
(E)-4-[cyclobutylmethyl(ethyl)amino]but-2-ene-1-thiol
CID 107402971
(E)-4-[cyclobutyl(methyl)amino]but-2-enoic acid
CID 71209049
4-[bis(cyclopropylmethyl)amino]-2-ethylbut-2-enoic acid
CID 77102125
4-[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]but-2-enoic acid
CID 57030543
(E)-3-[4-[[cyclobutylmethyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 107400862
3-(diethylaminomethyl)cyclopentane-1-carboxylic acid
CID 83819168
(E)-5-[cyclopropylmethyl(methyl)amino]pent-3-en-2-one
CID 177230684
5-cyclopropylpent-2-enoic acid
CID 150153050

Frequently Asked Questions

What is the IUPAC name of (E)-4-[cyclopropylmethyl(ethyl)amino]but-2-enoic acid?
The IUPAC name of (E)-4-[cyclopropylmethyl(ethyl)amino]but-2-enoic acid (CID 63956628) is (E)-4-[cyclopropylmethyl(ethyl)amino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[cyclopropylmethyl(ethyl)amino]but-2-enoic acid?
The canonical SMILES for (E)-4-[cyclopropylmethyl(ethyl)amino]but-2-enoic acid is CCN(C/C=C/C(=O)O)CC1CC1.
What is the InChIKey of (E)-4-[cyclopropylmethyl(ethyl)amino]but-2-enoic acid?
The InChIKey is BOWQXPRMFQBWAG-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H17NO2/c1-2-11(8-9-5-6-9)7-3-4-10(12)13/h3-4,9H,2,5-8H2,1H3,(H,12,13)/b4-3+.
What are the key properties of (E)-4-[cyclopropylmethyl(ethyl)amino]but-2-enoic acid?
(E)-4-[cyclopropylmethyl(ethyl)amino]but-2-enoic acid has a molecular weight of 183.25 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[cyclopropylmethyl(ethyl)amino]but-2-enoic acid is sourced from PubChem (CID 63956628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).