4-[bis(cyclopropylmethyl)amino]-2-ethylbut-2-enoic acid

C14H23NO2 — CID 77102125

IUPAC4-[bis(cyclopropylmethyl)amino]-2-ethylbut-2-enoic acid
SMILESCCC(=CCN(CC1CC1)CC1CC1)C(=O)O
InChIInChI=1S/C14H23NO2/c1-2-13(14(16)17)7-8-15(9-11-3-4-11)10-12-5-6-12/h7,11-12H,2-6,8-10H2,1H3,(H,16,17)
InChIKeyDTQBGRSKMBDWFD-UHFFFAOYSA-N
MW237.34 g/mol
LogP2.53
Rot. Bonds8

About 4-[bis(cyclopropylmethyl)amino]-2-ethylbut-2-enoic acid

4-[bis(cyclopropylmethyl)amino]-2-ethylbut-2-enoic acid (PubChem CID 77102125) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is 4-[bis(cyclopropylmethyl)amino]-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name4-[bis(cyclopropylmethyl)amino]-2-ethylbut-2-enoic acid
PubChem CID77102125
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name4-[bis(cyclopropylmethyl)amino]-2-ethylbut-2-enoic acid
SMILESCCC(=CCN(CC1CC1)CC1CC1)C(=O)O
InChIInChI=1S/C14H23NO2/c1-2-13(14(16)17)7-8-15(9-11-3-4-11)10-12-5-6-12/h7,11-12H,2-6,8-10H2,1H3,(H,16,17)
InChIKeyDTQBGRSKMBDWFD-UHFFFAOYSA-N
XLogP2.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 52.53
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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Frequently Asked Questions

What is the IUPAC name of 4-[bis(cyclopropylmethyl)amino]-2-ethylbut-2-enoic acid?
The IUPAC name of 4-[bis(cyclopropylmethyl)amino]-2-ethylbut-2-enoic acid (CID 77102125) is 4-[bis(cyclopropylmethyl)amino]-2-ethylbut-2-enoic acid.
What is the SMILES notation for 4-[bis(cyclopropylmethyl)amino]-2-ethylbut-2-enoic acid?
The canonical SMILES for 4-[bis(cyclopropylmethyl)amino]-2-ethylbut-2-enoic acid is CCC(=CCN(CC1CC1)CC1CC1)C(=O)O.
What is the InChIKey of 4-[bis(cyclopropylmethyl)amino]-2-ethylbut-2-enoic acid?
The InChIKey is DTQBGRSKMBDWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c1-2-13(14(16)17)7-8-15(9-11-3-4-11)10-12-5-6-12/h7,11-12H,2-6,8-10H2,1H3,(H,16,17).
What are the key properties of 4-[bis(cyclopropylmethyl)amino]-2-ethylbut-2-enoic acid?
4-[bis(cyclopropylmethyl)amino]-2-ethylbut-2-enoic acid has a molecular weight of 237.34 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(cyclopropylmethyl)amino]-2-ethylbut-2-enoic acid is sourced from PubChem (CID 77102125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).