(3-amino-3-hydroxy-2-methylpentan-2-yl) prop-2-enoate

C9H17NO3 — CID 87534109

IUPAC(3-amino-3-hydroxy-2-methylpentan-2-yl) prop-2-enoate
SMILESC=CC(=O)OC(C)(C)C(N)(O)CC
InChIInChI=1S/C9H17NO3/c1-5-7(11)13-8(3,4)9(10,12)6-2/h5,12H,1,6,10H2,2-4H3
InChIKeyBYCDWWALELNYGZ-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.55
Rot. Bonds4

About (3-amino-3-hydroxy-2-methylpentan-2-yl) prop-2-enoate

(3-amino-3-hydroxy-2-methylpentan-2-yl) prop-2-enoate (PubChem CID 87534109) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is (3-amino-3-hydroxy-2-methylpentan-2-yl) prop-2-enoate.

Molecular Properties

Compound Name(3-amino-3-hydroxy-2-methylpentan-2-yl) prop-2-enoate
PubChem CID87534109
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name(3-amino-3-hydroxy-2-methylpentan-2-yl) prop-2-enoate
SMILESC=CC(=O)OC(C)(C)C(N)(O)CC
InChIInChI=1S/C9H17NO3/c1-5-7(11)13-8(3,4)9(10,12)6-2/h5,12H,1,6,10H2,2-4H3
InChIKeyBYCDWWALELNYGZ-UHFFFAOYSA-N
XLogP0.55
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,3,3-trimethylpentan-2-yl prop-2-enoate
CID 129167601
(4-amino-2,3,3-trimethylbutan-2-yl) prop-2-enoate
CID 88722252
(2-amino-3-hydroxypentan-3-yl) prop-2-enoate
CID 154432849
2-hydroxypropan-2-yl prop-2-enoate
CID 22726323
ethyl 2-hydroxy-2-prop-2-enoyloxypropanoate
CID 90238503
azane;1,1-diaminoethyl prop-2-enoate;hydrochloride
CID 175516983
(3,5-diethyl-4,4-dihydroxy-5-methylheptan-3-yl) prop-2-enoate
CID 155067802
tert-butyl prop-2-enoate;2-methylpropan-2-ol
CID 157277842
3-ethylpent-1-en-3-yl prop-2-enoate
CID 135009193
tert-butyl prop-2-enoate
CID 158231977
2,3,3-tri(prop-2-enoyloxy)butan-2-yl prop-2-enoate
CID 141152964
(1-chloro-2-methylbutan-2-yl) prop-2-enoate
CID 20643700

Frequently Asked Questions

What is the IUPAC name of (3-amino-3-hydroxy-2-methylpentan-2-yl) prop-2-enoate?
The IUPAC name of (3-amino-3-hydroxy-2-methylpentan-2-yl) prop-2-enoate (CID 87534109) is (3-amino-3-hydroxy-2-methylpentan-2-yl) prop-2-enoate.
What is the SMILES notation for (3-amino-3-hydroxy-2-methylpentan-2-yl) prop-2-enoate?
The canonical SMILES for (3-amino-3-hydroxy-2-methylpentan-2-yl) prop-2-enoate is C=CC(=O)OC(C)(C)C(N)(O)CC.
What is the InChIKey of (3-amino-3-hydroxy-2-methylpentan-2-yl) prop-2-enoate?
The InChIKey is BYCDWWALELNYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-5-7(11)13-8(3,4)9(10,12)6-2/h5,12H,1,6,10H2,2-4H3.
What are the key properties of (3-amino-3-hydroxy-2-methylpentan-2-yl) prop-2-enoate?
(3-amino-3-hydroxy-2-methylpentan-2-yl) prop-2-enoate has a molecular weight of 187.24 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-3-hydroxy-2-methylpentan-2-yl) prop-2-enoate is sourced from PubChem (CID 87534109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).