ethyl 2-(2-chlorophenyl)-2-(oxolan-2-ylmethylamino)propanoate

C16H22ClNO3 — CID 60993340

IUPACethyl 2-(2-chlorophenyl)-2-(oxolan-2-ylmethylamino)propanoate
SMILESCCOC(=O)C(C)(NCC1CCCO1)c1ccccc1Cl
InChIInChI=1S/C16H22ClNO3/c1-3-20-15(19)16(2,13-8-4-5-9-14(13)17)18-11-12-7-6-10-21-12/h4-5,8-9,12,18H,3,6-7,10-11H2,1-2H3
InChIKeyABIQLYOYZPNTRJ-UHFFFAOYSA-N
MW311.81 g/mol
LogP2.89
Rot. Bonds6

About ethyl 2-(2-chlorophenyl)-2-(oxolan-2-ylmethylamino)propanoate

ethyl 2-(2-chlorophenyl)-2-(oxolan-2-ylmethylamino)propanoate (PubChem CID 60993340) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is ethyl 2-(2-chlorophenyl)-2-(oxolan-2-ylmethylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-(2-chlorophenyl)-2-(oxolan-2-ylmethylamino)propanoate
PubChem CID60993340
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Nameethyl 2-(2-chlorophenyl)-2-(oxolan-2-ylmethylamino)propanoate
SMILESCCOC(=O)C(C)(NCC1CCCO1)c1ccccc1Cl
InChIInChI=1S/C16H22ClNO3/c1-3-20-15(19)16(2,13-8-4-5-9-14(13)17)18-11-12-7-6-10-21-12/h4-5,8-9,12,18H,3,6-7,10-11H2,1-2H3
InChIKeyABIQLYOYZPNTRJ-UHFFFAOYSA-N
XLogP2.89
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(2-bromophenyl)-2-(oxolan-2-ylmethylamino)propanoate
CID 60993773
methyl 2-(2-methoxyphenyl)-2-(oxolan-2-ylmethylamino)propanoate
CID 60994624
ethyl 2-(3-bromophenyl)-2-(oxolan-2-ylmethylamino)propanoate
CID 60993481
2-(4-ethoxyphenyl)-2-(oxolan-2-ylmethylamino)propanamide
CID 60997144
ethyl 2-methyl-2-(oxolan-2-ylmethylamino)heptanoate
CID 80557990
2-(4-ethylphenyl)-2-(oxolan-2-ylmethylamino)propanamide
CID 60996868
methyl 2-(3-hydroxyphenyl)-2-(oxolan-2-ylmethylamino)propanoate
CID 60993337
2-(2,4-dichloro-5-fluorophenyl)-2-(oxolan-2-ylmethylamino)propanoic acid
CID 60993059
ethyl 2-(cyclopentylamino)-2-(2-methylphenyl)propanoate
CID 60999013
2-chloro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 668841
methyl 2-methyl-2-[[(2S)-oxolan-2-yl]methylamino]propanoate
CID 30030904
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-chlorobenzoate
CID 2362816

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-chlorophenyl)-2-(oxolan-2-ylmethylamino)propanoate?
The IUPAC name of ethyl 2-(2-chlorophenyl)-2-(oxolan-2-ylmethylamino)propanoate (CID 60993340) is ethyl 2-(2-chlorophenyl)-2-(oxolan-2-ylmethylamino)propanoate.
What is the SMILES notation for ethyl 2-(2-chlorophenyl)-2-(oxolan-2-ylmethylamino)propanoate?
The canonical SMILES for ethyl 2-(2-chlorophenyl)-2-(oxolan-2-ylmethylamino)propanoate is CCOC(=O)C(C)(NCC1CCCO1)c1ccccc1Cl.
What is the InChIKey of ethyl 2-(2-chlorophenyl)-2-(oxolan-2-ylmethylamino)propanoate?
The InChIKey is ABIQLYOYZPNTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-3-20-15(19)16(2,13-8-4-5-9-14(13)17)18-11-12-7-6-10-21-12/h4-5,8-9,12,18H,3,6-7,10-11H2,1-2H3.
What are the key properties of ethyl 2-(2-chlorophenyl)-2-(oxolan-2-ylmethylamino)propanoate?
ethyl 2-(2-chlorophenyl)-2-(oxolan-2-ylmethylamino)propanoate has a molecular weight of 311.81 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-chlorophenyl)-2-(oxolan-2-ylmethylamino)propanoate is sourced from PubChem (CID 60993340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).