benzyl 1-[1-hydroxyethyl(methyl)amino]cyclopropane-1-carboxylate

C14H19NO3 — CID 123712987

IUPACbenzyl 1-[1-hydroxyethyl(methyl)amino]cyclopropane-1-carboxylate
SMILESCC(O)N(C)C1(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C14H19NO3/c1-11(16)15(2)14(8-9-14)13(17)18-10-12-6-4-3-5-7-12/h3-7,11,16H,8-10H2,1-2H3
InChIKeyQSOXHDGKYNDDKV-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.53
Rot. Bonds5

About benzyl 1-[1-hydroxyethyl(methyl)amino]cyclopropane-1-carboxylate

benzyl 1-[1-hydroxyethyl(methyl)amino]cyclopropane-1-carboxylate (PubChem CID 123712987) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is benzyl 1-[1-hydroxyethyl(methyl)amino]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[1-hydroxyethyl(methyl)amino]cyclopropane-1-carboxylate
PubChem CID123712987
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namebenzyl 1-[1-hydroxyethyl(methyl)amino]cyclopropane-1-carboxylate
SMILESCC(O)N(C)C1(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C14H19NO3/c1-11(16)15(2)14(8-9-14)13(17)18-10-12-6-4-3-5-7-12/h3-7,11,16H,8-10H2,1-2H3
InChIKeyQSOXHDGKYNDDKV-UHFFFAOYSA-N
XLogP1.53
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 1-[(1S)-1-hydroxyethyl]cyclopropane-1-carboxylate
CID 171991539
benzyl 2-hydroxy-2-(1-hydroxycyclopropyl)acetate
CID 130367556
dibenzyl (1R,4R)-3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1,4-dicarboxylate
CID 101205282
benzyl 1-[2-(dimethylamino)-2-oxoethyl]cyclohexane-1-carboxylate
CID 146950043
benzyl 3-hydroxybutanoate
CID 562226
benzyl (4S)-4-benzyl-2-phenyl-5H-1,3-oxazole-4-carboxylate
CID 132551094
benzyl N,N-dimethylcarbamate
CID 12963450
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl 2-[methyl(propan-2-yl)amino]-2-oxoacetate
CID 155220245
1-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 69040282
benzyl 1,4-dimethylpiperidine-4-carboxylate
CID 21050575
benzyl 1-hydroxy-4-methylcyclohexane-1-carboxylate
CID 175022873

Frequently Asked Questions

What is the IUPAC name of benzyl 1-[1-hydroxyethyl(methyl)amino]cyclopropane-1-carboxylate?
The IUPAC name of benzyl 1-[1-hydroxyethyl(methyl)amino]cyclopropane-1-carboxylate (CID 123712987) is benzyl 1-[1-hydroxyethyl(methyl)amino]cyclopropane-1-carboxylate.
What is the SMILES notation for benzyl 1-[1-hydroxyethyl(methyl)amino]cyclopropane-1-carboxylate?
The canonical SMILES for benzyl 1-[1-hydroxyethyl(methyl)amino]cyclopropane-1-carboxylate is CC(O)N(C)C1(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 1-[1-hydroxyethyl(methyl)amino]cyclopropane-1-carboxylate?
The InChIKey is QSOXHDGKYNDDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-11(16)15(2)14(8-9-14)13(17)18-10-12-6-4-3-5-7-12/h3-7,11,16H,8-10H2,1-2H3.
What are the key properties of benzyl 1-[1-hydroxyethyl(methyl)amino]cyclopropane-1-carboxylate?
benzyl 1-[1-hydroxyethyl(methyl)amino]cyclopropane-1-carboxylate has a molecular weight of 249.31 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[1-hydroxyethyl(methyl)amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 123712987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).