ethyl (2R)-2-(4-chlorophenyl)-2-[[(1R)-1-[(3S)-oxolan-3-yl]ethyl]amino]acetate

C16H22ClNO3 — CID 129402434

IUPACethyl (2R)-2-(4-chlorophenyl)-2-[[(1R)-1-[(3S)-oxolan-3-yl]ethyl]amino]acetate
SMILESCCOC(=O)[C@H](N[C@H](C)[C@@H]1CCOC1)c1ccc(Cl)cc1
InChIInChI=1S/C16H22ClNO3/c1-3-21-16(19)15(12-4-6-14(17)7-5-12)18-11(2)13-8-9-20-10-13/h4-7,11,13,15,18H,3,8-10H2,1-2H3/t11-,13-,15-/m1/s1
InChIKeyIBDMHUYQIGXKOC-UXIGCNINSA-N
MW311.81 g/mol
LogP2.96
Rot. Bonds6

About ethyl (2R)-2-(4-chlorophenyl)-2-[[(1R)-1-[(3S)-oxolan-3-yl]ethyl]amino]acetate

ethyl (2R)-2-(4-chlorophenyl)-2-[[(1R)-1-[(3S)-oxolan-3-yl]ethyl]amino]acetate (PubChem CID 129402434) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is ethyl (2R)-2-(4-chlorophenyl)-2-[[(1R)-1-[(3S)-oxolan-3-yl]ethyl]amino]acetate.

Molecular Properties

Compound Nameethyl (2R)-2-(4-chlorophenyl)-2-[[(1R)-1-[(3S)-oxolan-3-yl]ethyl]amino]acetate
PubChem CID129402434
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Nameethyl (2R)-2-(4-chlorophenyl)-2-[[(1R)-1-[(3S)-oxolan-3-yl]ethyl]amino]acetate
SMILESCCOC(=O)[C@H](N[C@H](C)[C@@H]1CCOC1)c1ccc(Cl)cc1
InChIInChI=1S/C16H22ClNO3/c1-3-21-16(19)15(12-4-6-14(17)7-5-12)18-11(2)13-8-9-20-10-13/h4-7,11,13,15,18H,3,8-10H2,1-2H3/t11-,13-,15-/m1/s1
InChIKeyIBDMHUYQIGXKOC-UXIGCNINSA-N
XLogP2.96
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 ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (2R)-2-(4-chlorophenyl)-2-[[(1R)-1-[(3S)-oxolan-3-yl]ethyl]amino]acetate with MolForge

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Related Compounds

N-[(4-chlorophenyl)-cyclopropylmethyl]-1-(oxolan-3-yl)ethanamine
CID 115707063
ethyl 2-(4-chloroanilino)-2-(oxan-4-yl)acetate
CID 62387239
2-[1-(oxolan-3-yl)ethylamino]butanamide
CID 115660058
5-chloro-N-[1-(oxolan-3-yl)ethyl]-2-propoxyaniline
CID 115929019
N-[(4-chlorophenyl)methyl]-1-(oxolan-3-yl)ethanamine
CID 115655135
5-chloro-2-fluoro-N-[1-(oxolan-3-yl)ethyl]benzamide
CID 113241572
methyl 2-[1-(oxolan-3-yl)ethylamino]propanoate
CID 115660027
methyl 2-(4-chloroanilino)-2-(oxolan-3-yl)acetate
CID 54890745
ethyl 4-[1-(oxolan-3-yl)ethylamino]butanoate
CID 104696501
3-methyl-2-[1-(oxolan-3-yl)ethylamino]butanamide
CID 103707651
ethyl 2-(cyclopropylmethylamino)-2-(4-propan-2-ylphenyl)acetate
CID 61001864
N-[(1R)-1-(3-chlorophenyl)ethyl]-1-(oxolan-3-yl)ethanamine
CID 113483469

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(4-chlorophenyl)-2-[[(1R)-1-[(3S)-oxolan-3-yl]ethyl]amino]acetate?
The IUPAC name of ethyl (2R)-2-(4-chlorophenyl)-2-[[(1R)-1-[(3S)-oxolan-3-yl]ethyl]amino]acetate (CID 129402434) is ethyl (2R)-2-(4-chlorophenyl)-2-[[(1R)-1-[(3S)-oxolan-3-yl]ethyl]amino]acetate.
What is the SMILES notation for ethyl (2R)-2-(4-chlorophenyl)-2-[[(1R)-1-[(3S)-oxolan-3-yl]ethyl]amino]acetate?
The canonical SMILES for ethyl (2R)-2-(4-chlorophenyl)-2-[[(1R)-1-[(3S)-oxolan-3-yl]ethyl]amino]acetate is CCOC(=O)[C@H](N[C@H](C)[C@@H]1CCOC1)c1ccc(Cl)cc1.
What is the InChIKey of ethyl (2R)-2-(4-chlorophenyl)-2-[[(1R)-1-[(3S)-oxolan-3-yl]ethyl]amino]acetate?
The InChIKey is IBDMHUYQIGXKOC-UXIGCNINSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-3-21-16(19)15(12-4-6-14(17)7-5-12)18-11(2)13-8-9-20-10-13/h4-7,11,13,15,18H,3,8-10H2,1-2H3/t11-,13-,15-/m1/s1.
What are the key properties of ethyl (2R)-2-(4-chlorophenyl)-2-[[(1R)-1-[(3S)-oxolan-3-yl]ethyl]amino]acetate?
ethyl (2R)-2-(4-chlorophenyl)-2-[[(1R)-1-[(3S)-oxolan-3-yl]ethyl]amino]acetate has a molecular weight of 311.81 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(4-chlorophenyl)-2-[[(1R)-1-[(3S)-oxolan-3-yl]ethyl]amino]acetate is sourced from PubChem (CID 129402434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).