3-[cyclohexyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propanoic acid

C16H21NO4 — CID 82326281

IUPAC3-[cyclohexyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propanoic acid
SMILESO=C(O)CCN(C(=O)/C=C/c1ccco1)C1CCCCC1
InChIInChI=1S/C16H21NO4/c18-15(9-8-14-7-4-12-21-14)17(11-10-16(19)20)13-5-2-1-3-6-13/h4,7-9,12-13H,1-3,5-6,10-11H2,(H,19,20)/b9-8+
InChIKeyKTEJPHTZOSSYNL-CMDGGOBGSA-N
MW291.35 g/mol
LogP2.93
Rot. Bonds6

About 3-[cyclohexyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propanoic acid

3-[cyclohexyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propanoic acid (PubChem CID 82326281) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-[cyclohexyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[cyclohexyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propanoic acid
PubChem CID82326281
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name3-[cyclohexyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propanoic acid
SMILESO=C(O)CCN(C(=O)/C=C/c1ccco1)C1CCCCC1
InChIInChI=1S/C16H21NO4/c18-15(9-8-14-7-4-12-21-14)17(11-10-16(19)20)13-5-2-1-3-6-13/h4,7-9,12-13H,1-3,5-6,10-11H2,(H,19,20)/b9-8+
InChIKeyKTEJPHTZOSSYNL-CMDGGOBGSA-N
XLogP2.93
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.93
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-[3-(furan-2-yl)prop-2-enoyl-(oxan-4-yl)amino]acetic acid
CID 126772951
(E)-N-[2-(dimethylamino)ethyl]-3-(furan-2-yl)-N-(oxan-4-yl)prop-2-enamide
CID 90606971
(E)-3-(furan-2-yl)-N-piperidin-4-yl-N-propylprop-2-enamide
CID 60806754
(E)-N-cyclopropyl-3-(furan-2-yl)-N-(pyrrolidin-2-ylmethyl)prop-2-enamide
CID 104974227
2-[2-carboxyethyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]butanoic acid
CID 82326293
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)prop-2-enamide
CID 102603881
(E)-3-(furan-2-yl)-N-[2-(N-[(E)-3-(furan-2-yl)prop-2-enoyl]anilino)ethyl]-N-phenylprop-2-enamide
CID 6132853
3-(furan-2-yl)-N-[2-[3-(furan-2-yl)prop-2-enoylamino]cyclohexyl]prop-2-enamide
CID 3824750
3-(furan-2-yl)-N-(2-hydroxycyclohexyl)prop-2-enamide
CID 76941530
(E)-N-cyclopropyl-3-(furan-2-yl)prop-2-enamide
CID 963880
(E)-N-[2-(cycloheptylamino)ethyl]-3-(furan-2-yl)prop-2-enamide
CID 81483200
(E)-N,N-dibenzyl-3-(furan-2-yl)prop-2-enamide
CID 790450

Frequently Asked Questions

What is the IUPAC name of 3-[cyclohexyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-[cyclohexyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propanoic acid (CID 82326281) is 3-[cyclohexyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-[cyclohexyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-[cyclohexyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propanoic acid is O=C(O)CCN(C(=O)/C=C/c1ccco1)C1CCCCC1.
What is the InChIKey of 3-[cyclohexyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propanoic acid?
The InChIKey is KTEJPHTZOSSYNL-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H21NO4/c18-15(9-8-14-7-4-12-21-14)17(11-10-16(19)20)13-5-2-1-3-6-13/h4,7-9,12-13H,1-3,5-6,10-11H2,(H,19,20)/b9-8+.
What are the key properties of 3-[cyclohexyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propanoic acid?
3-[cyclohexyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propanoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclohexyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 82326281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).