(E)-3-[(1-hydroxycycloheptyl)methylamino]prop-2-enoic acid

C11H19NO3 — CID 103253236

IUPAC(E)-3-[(1-hydroxycycloheptyl)methylamino]prop-2-enoic acid
SMILESO=C(O)/C=C/NCC1(O)CCCCCC1
InChIInChI=1S/C11H19NO3/c13-10(14)5-8-12-9-11(15)6-3-1-2-4-7-11/h5,8,12,15H,1-4,6-7,9H2,(H,13,14)/b8-5+
InChIKeyYXWOOYFKXJKHOD-VMPITWQZSA-N
MW213.28 g/mol
LogP1.26
Rot. Bonds4

About (E)-3-[(1-hydroxycycloheptyl)methylamino]prop-2-enoic acid

(E)-3-[(1-hydroxycycloheptyl)methylamino]prop-2-enoic acid (PubChem CID 103253236) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is (E)-3-[(1-hydroxycycloheptyl)methylamino]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(1-hydroxycycloheptyl)methylamino]prop-2-enoic acid
PubChem CID103253236
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name(E)-3-[(1-hydroxycycloheptyl)methylamino]prop-2-enoic acid
SMILESO=C(O)/C=C/NCC1(O)CCCCCC1
InChIInChI=1S/C11H19NO3/c13-10(14)5-8-12-9-11(15)6-3-1-2-4-7-11/h5,8,12,15H,1-4,6-7,9H2,(H,13,14)/b8-5+
InChIKeyYXWOOYFKXJKHOD-VMPITWQZSA-N
XLogP1.26
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(1-hydroxycyclopentyl)methylamino]-4-oxobut-2-enoic acid
CID 77056110
methyl (E)-3-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]prop-2-enoate
CID 103253713
4-[(1-hydroxycyclohexyl)methylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103498630
4-[(1-hydroxycyclohexyl)methylamino]butanoic acid
CID 65108900
(E)-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-4-oxobut-2-enoic acid
CID 103965499
3-(ethylamino)prop-2-enoic acid
CID 87091440
1-(hydrazinylmethyl)cyclohexan-1-ol
CID 65213347
N-[(1-hydroxycyclobutyl)methyl]-2-(1-hydroxycyclohexyl)acetamide
CID 111539371
2-[(1-hydroxycyclopentyl)methylamino]propanoic acid
CID 65108936
2-amino-N-[(1-hydroxycycloheptyl)methyl]acetamide
CID 65122282
1-[(tert-butylamino)methyl]cyclooctan-1-ol
CID 62774336
N'-[(1-hydroxycycloheptyl)methyl]-N-prop-2-ynylpropanediamide
CID 110017495

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(1-hydroxycycloheptyl)methylamino]prop-2-enoic acid?
The IUPAC name of (E)-3-[(1-hydroxycycloheptyl)methylamino]prop-2-enoic acid (CID 103253236) is (E)-3-[(1-hydroxycycloheptyl)methylamino]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[(1-hydroxycycloheptyl)methylamino]prop-2-enoic acid?
The canonical SMILES for (E)-3-[(1-hydroxycycloheptyl)methylamino]prop-2-enoic acid is O=C(O)/C=C/NCC1(O)CCCCCC1.
What is the InChIKey of (E)-3-[(1-hydroxycycloheptyl)methylamino]prop-2-enoic acid?
The InChIKey is YXWOOYFKXJKHOD-VMPITWQZSA-N. The full InChI is InChI=1S/C11H19NO3/c13-10(14)5-8-12-9-11(15)6-3-1-2-4-7-11/h5,8,12,15H,1-4,6-7,9H2,(H,13,14)/b8-5+.
What are the key properties of (E)-3-[(1-hydroxycycloheptyl)methylamino]prop-2-enoic acid?
(E)-3-[(1-hydroxycycloheptyl)methylamino]prop-2-enoic acid has a molecular weight of 213.28 g/mol, XLogP of 1.26, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(1-hydroxycycloheptyl)methylamino]prop-2-enoic acid is sourced from PubChem (CID 103253236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).