ethyl (2R)-2-[[4-(2-chlorophenyl)oxan-4-yl]methylamino]propanoate

C17H24ClNO3 — CID 96549803

IUPACethyl (2R)-2-[[4-(2-chlorophenyl)oxan-4-yl]methylamino]propanoate
SMILESCCOC(=O)[C@@H](C)NCC1(c2ccccc2Cl)CCOCC1
InChIInChI=1S/C17H24ClNO3/c1-3-22-16(20)13(2)19-12-17(8-10-21-11-9-17)14-6-4-5-7-15(14)18/h4-7,13,19H,3,8-12H2,1-2H3/t13-/m1/s1
InChIKeyMBXIZIHXPSSLMN-CYBMUJFWSA-N
MW325.84 g/mol
LogP2.93
Rot. Bonds6

About ethyl (2R)-2-[[4-(2-chlorophenyl)oxan-4-yl]methylamino]propanoate

ethyl (2R)-2-[[4-(2-chlorophenyl)oxan-4-yl]methylamino]propanoate (PubChem CID 96549803) has the molecular formula C17H24ClNO3 and a molecular weight of 325.84 g/mol. Its IUPAC name is ethyl (2R)-2-[[4-(2-chlorophenyl)oxan-4-yl]methylamino]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[4-(2-chlorophenyl)oxan-4-yl]methylamino]propanoate
PubChem CID96549803
Molecular FormulaC17H24ClNO3
Molecular Weight325.84 g/mol
Exact Mass325.14
IUPAC Nameethyl (2R)-2-[[4-(2-chlorophenyl)oxan-4-yl]methylamino]propanoate
SMILESCCOC(=O)[C@@H](C)NCC1(c2ccccc2Cl)CCOCC1
InChIInChI=1S/C17H24ClNO3/c1-3-22-16(20)13(2)19-12-17(8-10-21-11-9-17)14-6-4-5-7-15(14)18/h4-7,13,19H,3,8-12H2,1-2H3/t13-/m1/s1
InChIKeyMBXIZIHXPSSLMN-CYBMUJFWSA-N
XLogP2.93
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[4-(2-chlorophenyl)oxan-4-yl]methylamino]propanoate?
The IUPAC name of ethyl (2R)-2-[[4-(2-chlorophenyl)oxan-4-yl]methylamino]propanoate (CID 96549803) is ethyl (2R)-2-[[4-(2-chlorophenyl)oxan-4-yl]methylamino]propanoate.
What is the SMILES notation for ethyl (2R)-2-[[4-(2-chlorophenyl)oxan-4-yl]methylamino]propanoate?
The canonical SMILES for ethyl (2R)-2-[[4-(2-chlorophenyl)oxan-4-yl]methylamino]propanoate is CCOC(=O)[C@@H](C)NCC1(c2ccccc2Cl)CCOCC1.
What is the InChIKey of ethyl (2R)-2-[[4-(2-chlorophenyl)oxan-4-yl]methylamino]propanoate?
The InChIKey is MBXIZIHXPSSLMN-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H24ClNO3/c1-3-22-16(20)13(2)19-12-17(8-10-21-11-9-17)14-6-4-5-7-15(14)18/h4-7,13,19H,3,8-12H2,1-2H3/t13-/m1/s1.
What are the key properties of ethyl (2R)-2-[[4-(2-chlorophenyl)oxan-4-yl]methylamino]propanoate?
ethyl (2R)-2-[[4-(2-chlorophenyl)oxan-4-yl]methylamino]propanoate has a molecular weight of 325.84 g/mol, XLogP of 2.93, 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-(2-chlorophenyl)oxan-4-yl]methylamino]propanoate is sourced from PubChem (CID 96549803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).