ethyl (3S)-3-[[4-(cyclopropylmethoxy)phenyl]methylamino]-3-phenylpropanoate

C22H27NO3 — CID 118176607

IUPACethyl (3S)-3-[[4-(cyclopropylmethoxy)phenyl]methylamino]-3-phenylpropanoate
SMILESCCOC(=O)C[C@H](NCc1ccc(OCC2CC2)cc1)c1ccccc1
InChIInChI=1S/C22H27NO3/c1-2-25-22(24)14-21(19-6-4-3-5-7-19)23-15-17-10-12-20(13-11-17)26-16-18-8-9-18/h3-7,10-13,18,21,23H,2,8-9,14-16H2,1H3/t21-/m0/s1
InChIKeyXSSIFISQHIMEFY-NRFANRHFSA-N
MW353.46 g/mol
LogP4.26
Rot. Bonds10

About ethyl (3S)-3-[[4-(cyclopropylmethoxy)phenyl]methylamino]-3-phenylpropanoate

ethyl (3S)-3-[[4-(cyclopropylmethoxy)phenyl]methylamino]-3-phenylpropanoate (PubChem CID 118176607) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is ethyl (3S)-3-[[4-(cyclopropylmethoxy)phenyl]methylamino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[[4-(cyclopropylmethoxy)phenyl]methylamino]-3-phenylpropanoate
PubChem CID118176607
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Nameethyl (3S)-3-[[4-(cyclopropylmethoxy)phenyl]methylamino]-3-phenylpropanoate
SMILESCCOC(=O)C[C@H](NCc1ccc(OCC2CC2)cc1)c1ccccc1
InChIInChI=1S/C22H27NO3/c1-2-25-22(24)14-21(19-6-4-3-5-7-19)23-15-17-10-12-20(13-11-17)26-16-18-8-9-18/h3-7,10-13,18,21,23H,2,8-9,14-16H2,1H3/t21-/m0/s1
InChIKeyXSSIFISQHIMEFY-NRFANRHFSA-N
XLogP4.26
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[4-(cyclopropylmethoxy)phenyl]methylamino]-2-phenylacetic acid
CID 120511834
ethyl 3-(benzylamino)-3-(4-iodophenyl)propanoate
CID 23067193
(2S)-2-[[4-(cyclopropylmethoxy)phenyl]methylamino]propanamide
CID 10490793
(2S)-2-[[4-(cyclopropylmethoxy)phenyl]methylamino]-3-methylbutanoic acid
CID 120510622
butyl 3-(benzylamino)-3-phenylpropanoate
CID 69218913
benzyl (3R)-3-(benzylamino)-3-phenylpropanoate
CID 101135571
ethyl 3-[[4-(cyclobutylmethoxy)phenyl]methylamino]-3-methylbutanoate
CID 118177407
ethyl (3R)-3-[[(1R)-2-amino-2-oxo-1-phenylethyl]amino]-3-phenylpropanoate
CID 16726269
3-[(4-methylphenyl)methylamino]-3-phenylpropanamide
CID 22386201
ethyl 3-phenyl-3-(1-phenylethylamino)propanoate
CID 76738630
3-amino-N-[4-(cyclopropylmethoxy)phenyl]-3-phenylpropanamide
CID 119951561
(2S)-2-[[4-(oxolan-2-ylmethoxy)phenyl]methylamino]-2-phenylethanol
CID 111422052

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[4-(cyclopropylmethoxy)phenyl]methylamino]-3-phenylpropanoate?
The IUPAC name of ethyl (3S)-3-[[4-(cyclopropylmethoxy)phenyl]methylamino]-3-phenylpropanoate (CID 118176607) is ethyl (3S)-3-[[4-(cyclopropylmethoxy)phenyl]methylamino]-3-phenylpropanoate.
What is the SMILES notation for ethyl (3S)-3-[[4-(cyclopropylmethoxy)phenyl]methylamino]-3-phenylpropanoate?
The canonical SMILES for ethyl (3S)-3-[[4-(cyclopropylmethoxy)phenyl]methylamino]-3-phenylpropanoate is CCOC(=O)C[C@H](NCc1ccc(OCC2CC2)cc1)c1ccccc1.
What is the InChIKey of ethyl (3S)-3-[[4-(cyclopropylmethoxy)phenyl]methylamino]-3-phenylpropanoate?
The InChIKey is XSSIFISQHIMEFY-NRFANRHFSA-N. The full InChI is InChI=1S/C22H27NO3/c1-2-25-22(24)14-21(19-6-4-3-5-7-19)23-15-17-10-12-20(13-11-17)26-16-18-8-9-18/h3-7,10-13,18,21,23H,2,8-9,14-16H2,1H3/t21-/m0/s1.
What are the key properties of ethyl (3S)-3-[[4-(cyclopropylmethoxy)phenyl]methylamino]-3-phenylpropanoate?
ethyl (3S)-3-[[4-(cyclopropylmethoxy)phenyl]methylamino]-3-phenylpropanoate has a molecular weight of 353.46 g/mol, XLogP of 4.26, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[[4-(cyclopropylmethoxy)phenyl]methylamino]-3-phenylpropanoate is sourced from PubChem (CID 118176607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).