4-[(prop-2-enoylamino)methyl]cyclohexane-1-carboxylic acid

C11H17NO3 — CID 18757083

IUPAC4-[(prop-2-enoylamino)methyl]cyclohexane-1-carboxylic acid
SMILESC=CC(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C11H17NO3/c1-2-10(13)12-7-8-3-5-9(6-4-8)11(14)15/h2,8-9H,1,3-7H2,(H,12,13)(H,14,15)
InChIKeyVIBZSXXPQMKNBO-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.18
Rot. Bonds4

About 4-[(prop-2-enoylamino)methyl]cyclohexane-1-carboxylic acid

4-[(prop-2-enoylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 18757083) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 4-[(prop-2-enoylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(prop-2-enoylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID18757083
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name4-[(prop-2-enoylamino)methyl]cyclohexane-1-carboxylic acid
SMILESC=CC(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C11H17NO3/c1-2-10(13)12-7-8-3-5-9(6-4-8)11(14)15/h2,8-9H,1,3-7H2,(H,12,13)(H,14,15)
InChIKeyVIBZSXXPQMKNBO-UHFFFAOYSA-N
XLogP1.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-hydroxycyclohexyl)methyl]prop-2-enamide
CID 106124120
4-[(cyclopropanecarbonylamino)methyl]cyclohexane-1-carboxylic acid
CID 79525311
4-[(but-3-enylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 104963932
4-[(pentanoylamino)methyl]cyclohexane-1-carboxylic acid
CID 21470545
4-[(3-methoxyprop-1-en-2-ylamino)methyl]cyclohexane-1-carboxylic acid
CID 142509197
4-[[[2-(azetidin-3-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 79525505
4-[[2-(cyclopropylmethylamino)-2-oxoethyl]amino]cyclohexane-1-carboxylic acid
CID 60808097
4-(prop-2-enoylamino)cyclohexane-1-carboxylic acid
CID 60808068
4-[(3-methoxypropanoylamino)methyl]cyclohexane-1-carboxylic acid
CID 79526283
N-(thiolan-3-ylmethyl)prop-2-enamide
CID 107295518
4-[[(3-amino-3-methylbutanoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 79524780
4-prop-2-enylcyclohexane-1-carboxylic acid;hydrochloride
CID 70347715

Frequently Asked Questions

What is the IUPAC name of 4-[(prop-2-enoylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(prop-2-enoylamino)methyl]cyclohexane-1-carboxylic acid (CID 18757083) is 4-[(prop-2-enoylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(prop-2-enoylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(prop-2-enoylamino)methyl]cyclohexane-1-carboxylic acid is C=CC(=O)NCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(prop-2-enoylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is VIBZSXXPQMKNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-2-10(13)12-7-8-3-5-9(6-4-8)11(14)15/h2,8-9H,1,3-7H2,(H,12,13)(H,14,15).
What are the key properties of 4-[(prop-2-enoylamino)methyl]cyclohexane-1-carboxylic acid?
4-[(prop-2-enoylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 211.26 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(prop-2-enoylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 18757083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).