4-[(2-hydroxycycloheptyl)amino]-2-methylbut-2-enoic acid

C12H21NO3 — CID 103262912

IUPAC4-[(2-hydroxycycloheptyl)amino]-2-methylbut-2-enoic acid
SMILESCC(=CCNC1CCCCCC1O)C(=O)O
InChIInChI=1S/C12H21NO3/c1-9(12(15)16)7-8-13-10-5-3-2-4-6-11(10)14/h7,10-11,13-14H,2-6,8H2,1H3,(H,15,16)
InChIKeyIYDSZMUPIZDTSN-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.30
Rot. Bonds4

About 4-[(2-hydroxycycloheptyl)amino]-2-methylbut-2-enoic acid

4-[(2-hydroxycycloheptyl)amino]-2-methylbut-2-enoic acid (PubChem CID 103262912) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 4-[(2-hydroxycycloheptyl)amino]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[(2-hydroxycycloheptyl)amino]-2-methylbut-2-enoic acid
PubChem CID103262912
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name4-[(2-hydroxycycloheptyl)amino]-2-methylbut-2-enoic acid
SMILESCC(=CCNC1CCCCCC1O)C(=O)O
InChIInChI=1S/C12H21NO3/c1-9(12(15)16)7-8-13-10-5-3-2-4-6-11(10)14/h7,10-11,13-14H,2-6,8H2,1H3,(H,15,16)
InChIKeyIYDSZMUPIZDTSN-UHFFFAOYSA-N
XLogP1.30
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.30
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-[[2-(hydroxymethyl)cyclohexyl]amino]-2-methylbut-2-enoic acid
CID 106362516
(Z)-2-methyl-4-[(2-methylcyclopentyl)amino]but-2-enoic acid
CID 103251304
2-[(2-hydroxycyclohexyl)amino]acetic acid
CID 60886714
methyl 2-ethyl-4-[(2-hydroxycycloheptyl)amino]but-2-enoate
CID 103262928
4-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-methylbut-2-enoic acid
CID 103235366
(Z)-2-methyl-4-[(1-methylpiperidin-4-yl)amino]but-2-enoic acid
CID 103237778
4-[(1,1-dioxothian-4-yl)amino]-2-methylbut-2-enoic acid
CID 103239250
N-[(1S,2S)-2-hydroxycycloheptyl]acetamide
CID 101001127
2-methyl-N-(3-methylbut-2-enyl)cycloheptan-1-amine
CID 104926955
4-(cyclopropylmethylamino)-2-methylbut-2-enoic acid
CID 103231137
N-ethyl-2-[[(1S,2S)-2-hydroxycyclohexyl]amino]acetamide
CID 93346249
2-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]acetyl]amino]acetic acid
CID 18528605

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxycycloheptyl)amino]-2-methylbut-2-enoic acid?
The IUPAC name of 4-[(2-hydroxycycloheptyl)amino]-2-methylbut-2-enoic acid (CID 103262912) is 4-[(2-hydroxycycloheptyl)amino]-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-[(2-hydroxycycloheptyl)amino]-2-methylbut-2-enoic acid?
The canonical SMILES for 4-[(2-hydroxycycloheptyl)amino]-2-methylbut-2-enoic acid is CC(=CCNC1CCCCCC1O)C(=O)O.
What is the InChIKey of 4-[(2-hydroxycycloheptyl)amino]-2-methylbut-2-enoic acid?
The InChIKey is IYDSZMUPIZDTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-9(12(15)16)7-8-13-10-5-3-2-4-6-11(10)14/h7,10-11,13-14H,2-6,8H2,1H3,(H,15,16).
What are the key properties of 4-[(2-hydroxycycloheptyl)amino]-2-methylbut-2-enoic acid?
4-[(2-hydroxycycloheptyl)amino]-2-methylbut-2-enoic acid has a molecular weight of 227.30 g/mol, XLogP of 1.30, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxycycloheptyl)amino]-2-methylbut-2-enoic acid is sourced from PubChem (CID 103262912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).