(1-amino-1-hydroxypropyl) (E)-4-(dimethylamino)-2-methylpent-2-enoate

C11H22N2O3 — CID 142632271

IUPAC(1-amino-1-hydroxypropyl) (E)-4-(dimethylamino)-2-methylpent-2-enoate
SMILESCCC(N)(O)OC(=O)/C(C)=C/C(C)N(C)C
InChIInChI=1S/C11H22N2O3/c1-6-11(12,15)16-10(14)8(2)7-9(3)13(4)5/h7,9,15H,6,12H2,1-5H3/b8-7+
InChIKeyYQRBRFGVMJPRGB-BQYQJAHWSA-N
MW230.31 g/mol
LogP0.44
Rot. Bonds5

About (1-amino-1-hydroxypropyl) (E)-4-(dimethylamino)-2-methylpent-2-enoate

(1-amino-1-hydroxypropyl) (E)-4-(dimethylamino)-2-methylpent-2-enoate (PubChem CID 142632271) has the molecular formula C11H22N2O3 and a molecular weight of 230.31 g/mol. Its IUPAC name is (1-amino-1-hydroxypropyl) (E)-4-(dimethylamino)-2-methylpent-2-enoate.

Molecular Properties

Compound Name(1-amino-1-hydroxypropyl) (E)-4-(dimethylamino)-2-methylpent-2-enoate
PubChem CID142632271
Molecular FormulaC11H22N2O3
Molecular Weight230.31 g/mol
Exact Mass230.16
IUPAC Name(1-amino-1-hydroxypropyl) (E)-4-(dimethylamino)-2-methylpent-2-enoate
SMILESCCC(N)(O)OC(=O)/C(C)=C/C(C)N(C)C
InChIInChI=1S/C11H22N2O3/c1-6-11(12,15)16-10(14)8(2)7-9(3)13(4)5/h7,9,15H,6,12H2,1-5H3/b8-7+
InChIKeyYQRBRFGVMJPRGB-BQYQJAHWSA-N
XLogP0.44
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

ethyl (E)-4-(dimethylamino)-2,5-dimethylhex-2-enoate
CID 88573956
4-(dimethylamino)-2-methylpent-2-enoic acid;dimethyl sulfate
CID 173395167
1-(dimethylamino)ethyl 4-hydroxy-2-methylhex-2-enoate;hydrochloride
CID 173070429
ethyl (E)-2,4-dimethylhex-2-enoate
CID 12550546
propyl 4-amino-2-methylpent-2-enoate
CID 173339937
ethyl (E,4S)-2,4-dimethyl-5-oxopent-2-enoate
CID 53392007
ethyl (E,4R)-4-acetyloxy-2-methylpent-2-enoate
CID 10488247
[(2S)-2-(dimethylamino)butan-2-yl] carbamate
CID 140545374
ethyl 3-(dimethylamino)-2-methylprop-2-enoate
CID 54270575
tert-butyl (E,4S)-5-(4-aminophenyl)-2,4-dimethylpent-2-enoate
CID 160941149
ethyl (E)-4-[(2-amino-3,3-dimethylbutanoyl)-methylamino]-2,5-dimethylhex-2-enoate
CID 21031981
2-(dimethylamino)propyl (E)-3-methyl-2-methylidenepent-3-enoate
CID 141191229

Frequently Asked Questions

What is the IUPAC name of (1-amino-1-hydroxypropyl) (E)-4-(dimethylamino)-2-methylpent-2-enoate?
The IUPAC name of (1-amino-1-hydroxypropyl) (E)-4-(dimethylamino)-2-methylpent-2-enoate (CID 142632271) is (1-amino-1-hydroxypropyl) (E)-4-(dimethylamino)-2-methylpent-2-enoate.
What is the SMILES notation for (1-amino-1-hydroxypropyl) (E)-4-(dimethylamino)-2-methylpent-2-enoate?
The canonical SMILES for (1-amino-1-hydroxypropyl) (E)-4-(dimethylamino)-2-methylpent-2-enoate is CCC(N)(O)OC(=O)/C(C)=C/C(C)N(C)C.
What is the InChIKey of (1-amino-1-hydroxypropyl) (E)-4-(dimethylamino)-2-methylpent-2-enoate?
The InChIKey is YQRBRFGVMJPRGB-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H22N2O3/c1-6-11(12,15)16-10(14)8(2)7-9(3)13(4)5/h7,9,15H,6,12H2,1-5H3/b8-7+.
What are the key properties of (1-amino-1-hydroxypropyl) (E)-4-(dimethylamino)-2-methylpent-2-enoate?
(1-amino-1-hydroxypropyl) (E)-4-(dimethylamino)-2-methylpent-2-enoate has a molecular weight of 230.31 g/mol, XLogP of 0.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-1-hydroxypropyl) (E)-4-(dimethylamino)-2-methylpent-2-enoate is sourced from PubChem (CID 142632271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).