5-amino-4-(3-chloroprop-2-enoylamino)-3-pentan-3-yloxycyclohexene-1-carboxylic acid

C15H23ClN2O4 — CID 78135175

IUPAC5-amino-4-(3-chloroprop-2-enoylamino)-3-pentan-3-yloxycyclohexene-1-carboxylic acid
SMILESCCC(CC)OC1C=C(C(=O)O)CC(N)C1NC(=O)C=CCl
InChIInChI=1S/C15H23ClN2O4/c1-3-10(4-2)22-12-8-9(15(20)21)7-11(17)14(12)18-13(19)5-6-16/h5-6,8,10-12,14H,3-4,7,17H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyWUVYNOGPZSSXFO-UHFFFAOYSA-N
MW330.81 g/mol
LogP1.54
Rot. Bonds7

About 5-amino-4-(3-chloroprop-2-enoylamino)-3-pentan-3-yloxycyclohexene-1-carboxylic acid

5-amino-4-(3-chloroprop-2-enoylamino)-3-pentan-3-yloxycyclohexene-1-carboxylic acid (PubChem CID 78135175) has the molecular formula C15H23ClN2O4 and a molecular weight of 330.81 g/mol. Its IUPAC name is 5-amino-4-(3-chloroprop-2-enoylamino)-3-pentan-3-yloxycyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name5-amino-4-(3-chloroprop-2-enoylamino)-3-pentan-3-yloxycyclohexene-1-carboxylic acid
PubChem CID78135175
Molecular FormulaC15H23ClN2O4
Molecular Weight330.81 g/mol
Exact Mass330.13
IUPAC Name5-amino-4-(3-chloroprop-2-enoylamino)-3-pentan-3-yloxycyclohexene-1-carboxylic acid
SMILESCCC(CC)OC1C=C(C(=O)O)CC(N)C1NC(=O)C=CCl
InChIInChI=1S/C15H23ClN2O4/c1-3-10(4-2)22-12-8-9(15(20)21)7-11(17)14(12)18-13(19)5-6-16/h5-6,8,10-12,14H,3-4,7,17H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyWUVYNOGPZSSXFO-UHFFFAOYSA-N
XLogP1.54
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.81
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-3-pentan-3-yloxy-4-[(2,2,2-trideuterioacetyl)amino]cyclohexene-1-carboxylic acid
CID 71434284
(3S,4R,5R)-5-amino-3-pentan-3-yloxy-4-[(2,2,2-trideuterioacetyl)amino]cyclohexene-1-carboxylic acid
CID 169445096
(3R,4R,5S)-5-amino-3-pentan-3-yloxy-4-(prop-2-ynoylamino)cyclohexene-1-carboxylic acid
CID 71616205
(3S,4S,5R)-4,5-diamino-3-pentan-3-yloxycyclohexene-1-carboxylic acid
CID 154639009
ethyl (3R,4R,5S)-5-amino-4-(carbamoylamino)-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride
CID 142762316
ethyl (3R,4R,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 44512453
ethyl (3S,4R,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride
CID 163202620
ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;formic acid
CID 175155006
ethyl (3R,4R,5S)-5-amino-4-[(2-hydroxyacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 71616676
ethyl 5-amino-4-[(2-aminoacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate;dihydrochloride
CID 171150102
acetyloxymethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 177228402
tetradecyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 66863379

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(3-chloroprop-2-enoylamino)-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The IUPAC name of 5-amino-4-(3-chloroprop-2-enoylamino)-3-pentan-3-yloxycyclohexene-1-carboxylic acid (CID 78135175) is 5-amino-4-(3-chloroprop-2-enoylamino)-3-pentan-3-yloxycyclohexene-1-carboxylic acid.
What is the SMILES notation for 5-amino-4-(3-chloroprop-2-enoylamino)-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The canonical SMILES for 5-amino-4-(3-chloroprop-2-enoylamino)-3-pentan-3-yloxycyclohexene-1-carboxylic acid is CCC(CC)OC1C=C(C(=O)O)CC(N)C1NC(=O)C=CCl.
What is the InChIKey of 5-amino-4-(3-chloroprop-2-enoylamino)-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The InChIKey is WUVYNOGPZSSXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O4/c1-3-10(4-2)22-12-8-9(15(20)21)7-11(17)14(12)18-13(19)5-6-16/h5-6,8,10-12,14H,3-4,7,17H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 5-amino-4-(3-chloroprop-2-enoylamino)-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
5-amino-4-(3-chloroprop-2-enoylamino)-3-pentan-3-yloxycyclohexene-1-carboxylic acid has a molecular weight of 330.81 g/mol, XLogP of 1.54, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(3-chloroprop-2-enoylamino)-3-pentan-3-yloxycyclohexene-1-carboxylic acid is sourced from PubChem (CID 78135175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).