methyl (2S)-2-(cyclopropylmethoxy)-3-[4-[3-(methylamino)phenyl]phenyl]propanoate

C21H25NO3 — CID 67304613

IUPACmethyl (2S)-2-(cyclopropylmethoxy)-3-[4-[3-(methylamino)phenyl]phenyl]propanoate
SMILESCNc1cccc(-c2ccc(C[C@H](OCC3CC3)C(=O)OC)cc2)c1
InChIInChI=1S/C21H25NO3/c1-22-19-5-3-4-18(13-19)17-10-8-15(9-11-17)12-20(21(23)24-2)25-14-16-6-7-16/h3-5,8-11,13,16,20,22H,6-7,12,14H2,1-2H3/t20-/m0/s1
InChIKeyPCRLGFXSAXKFNS-FQEVSTJZSA-N
MW339.44 g/mol
LogP3.91
Rot. Bonds8

About methyl (2S)-2-(cyclopropylmethoxy)-3-[4-[3-(methylamino)phenyl]phenyl]propanoate

methyl (2S)-2-(cyclopropylmethoxy)-3-[4-[3-(methylamino)phenyl]phenyl]propanoate (PubChem CID 67304613) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is methyl (2S)-2-(cyclopropylmethoxy)-3-[4-[3-(methylamino)phenyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(cyclopropylmethoxy)-3-[4-[3-(methylamino)phenyl]phenyl]propanoate
PubChem CID67304613
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Namemethyl (2S)-2-(cyclopropylmethoxy)-3-[4-[3-(methylamino)phenyl]phenyl]propanoate
SMILESCNc1cccc(-c2ccc(C[C@H](OCC3CC3)C(=O)OC)cc2)c1
InChIInChI=1S/C21H25NO3/c1-22-19-5-3-4-18(13-19)17-10-8-15(9-11-17)12-20(21(23)24-2)25-14-16-6-7-16/h3-5,8-11,13,16,20,22H,6-7,12,14H2,1-2H3/t20-/m0/s1
InChIKeyPCRLGFXSAXKFNS-FQEVSTJZSA-N
XLogP3.91
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(9E)-7-[4-[3-(dimethylamino)phenyl]phenyl]-1,5-dioxacyclotridec-9-ene-6,13-dione
CID 162647745
(2S)-2-ethoxy-3-[2-fluoro-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid
CID 11582792
(2S)-2-ethoxy-3-[4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid
CID 11718945
Ethyl 2-[3-(benzylamino)-4-fluorophenyl]cyclopropane-1-carboxylate
CID 58288240
Ethyl 3-anilino-2-[4-(trifluoromethyl)phenyl]propanoate
CID 59200592
Ethyl 2-ethoxy-3-[4-[(4-fluorophenyl)methylamino]phenyl]propanoate
CID 60004888
2-Ethoxy-3-[4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid
CID 67304744
2-Ethoxy-3-[2-fluoro-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid
CID 67305746
Methyl 3-[4-[1-[1-[(2,4-difluorophenyl)carbamoylamino]octyl]cyclopropyl]phenyl]-2-ethoxypropanoate
CID 69884499
ethyl (2S)-3-anilino-2-[4-(trifluoromethyl)phenyl]propanoate
CID 70875233
Ethyl 2-[4-[(2-fluoroanilino)methyl]phenyl]acetate
CID 90193345
rac-Ethyl 2-[3-(benzylamino)-4-fluorophenyl]-trans-cyclopropanecarboxylate
CID 123461582

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(cyclopropylmethoxy)-3-[4-[3-(methylamino)phenyl]phenyl]propanoate?
The IUPAC name of methyl (2S)-2-(cyclopropylmethoxy)-3-[4-[3-(methylamino)phenyl]phenyl]propanoate (CID 67304613) is methyl (2S)-2-(cyclopropylmethoxy)-3-[4-[3-(methylamino)phenyl]phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-(cyclopropylmethoxy)-3-[4-[3-(methylamino)phenyl]phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-(cyclopropylmethoxy)-3-[4-[3-(methylamino)phenyl]phenyl]propanoate is CNc1cccc(-c2ccc(C[C@H](OCC3CC3)C(=O)OC)cc2)c1.
What is the InChIKey of methyl (2S)-2-(cyclopropylmethoxy)-3-[4-[3-(methylamino)phenyl]phenyl]propanoate?
The InChIKey is PCRLGFXSAXKFNS-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H25NO3/c1-22-19-5-3-4-18(13-19)17-10-8-15(9-11-17)12-20(21(23)24-2)25-14-16-6-7-16/h3-5,8-11,13,16,20,22H,6-7,12,14H2,1-2H3/t20-/m0/s1.
What are the key properties of methyl (2S)-2-(cyclopropylmethoxy)-3-[4-[3-(methylamino)phenyl]phenyl]propanoate?
methyl (2S)-2-(cyclopropylmethoxy)-3-[4-[3-(methylamino)phenyl]phenyl]propanoate has a molecular weight of 339.44 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(cyclopropylmethoxy)-3-[4-[3-(methylamino)phenyl]phenyl]propanoate is sourced from PubChem (CID 67304613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).