cyanomethyl (3R)-3-benzamido-3-(4-propan-2-yloxyphenyl)propanoate

C21H22N2O4 — CID 7310458

IUPACcyanomethyl (3R)-3-benzamido-3-(4-propan-2-yloxyphenyl)propanoate
SMILESCC(C)Oc1ccc([C@@H](CC(=O)OCC#N)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C21H22N2O4/c1-15(2)27-18-10-8-16(9-11-18)19(14-20(24)26-13-12-22)23-21(25)17-6-4-3-5-7-17/h3-11,15,19H,13-14H2,1-2H3,(H,23,25)/t19-/m1/s1
InChIKeyCMFGTQWOFIMEID-LJQANCHMSA-N
MW366.42 g/mol
LogP3.40
Rot. Bonds8

About cyanomethyl (3R)-3-benzamido-3-(4-propan-2-yloxyphenyl)propanoate

cyanomethyl (3R)-3-benzamido-3-(4-propan-2-yloxyphenyl)propanoate (PubChem CID 7310458) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is cyanomethyl (3R)-3-benzamido-3-(4-propan-2-yloxyphenyl)propanoate.

Molecular Properties

Compound Namecyanomethyl (3R)-3-benzamido-3-(4-propan-2-yloxyphenyl)propanoate
PubChem CID7310458
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Namecyanomethyl (3R)-3-benzamido-3-(4-propan-2-yloxyphenyl)propanoate
SMILESCC(C)Oc1ccc([C@@H](CC(=O)OCC#N)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C21H22N2O4/c1-15(2)27-18-10-8-16(9-11-18)19(14-20(24)26-13-12-22)23-21(25)17-6-4-3-5-7-17/h3-11,15,19H,13-14H2,1-2H3,(H,23,25)/t19-/m1/s1
InChIKeyCMFGTQWOFIMEID-LJQANCHMSA-N
XLogP3.40
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cyanomethyl (3R)-3-benzamido-3-phenylpropanoate
CID 7214927
(3R)-3-phenyl-3-[(4-propan-2-yloxybenzoyl)amino]propanoic acid
CID 40514082
N-[(1S)-1-phenylpropyl]-4-propan-2-yloxybenzamide
CID 28632520
3-[(4-chlorobenzoyl)amino]-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 3927464
ethyl (3S)-3-benzamido-3-(4-ethoxyphenyl)propanoate
CID 7310443
3-[(4-fluorobenzoyl)amino]-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 3934367
cyanomethyl 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 42967927
(3R)-3-(4-propan-2-yloxyphenyl)-3-(thiophene-2-carbonylamino)propanoic acid
CID 1263207
[2-(4-methoxyphenyl)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate
CID 7214914
3-[(4-chlorobenzoyl)amino]-3-(4-propan-2-yloxyphenyl)propanoate
CID 5058619
propan-2-yl 3-[[4-(4-carbamoylphenoxy)benzoyl]amino]-3-phenylpropanoate
CID 56545987
methyl 3-(4-acetylphenyl)-3-benzamidopropanoate
CID 18797721

Frequently Asked Questions

What is the IUPAC name of cyanomethyl (3R)-3-benzamido-3-(4-propan-2-yloxyphenyl)propanoate?
The IUPAC name of cyanomethyl (3R)-3-benzamido-3-(4-propan-2-yloxyphenyl)propanoate (CID 7310458) is cyanomethyl (3R)-3-benzamido-3-(4-propan-2-yloxyphenyl)propanoate.
What is the SMILES notation for cyanomethyl (3R)-3-benzamido-3-(4-propan-2-yloxyphenyl)propanoate?
The canonical SMILES for cyanomethyl (3R)-3-benzamido-3-(4-propan-2-yloxyphenyl)propanoate is CC(C)Oc1ccc([C@@H](CC(=O)OCC#N)NC(=O)c2ccccc2)cc1.
What is the InChIKey of cyanomethyl (3R)-3-benzamido-3-(4-propan-2-yloxyphenyl)propanoate?
The InChIKey is CMFGTQWOFIMEID-LJQANCHMSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-15(2)27-18-10-8-16(9-11-18)19(14-20(24)26-13-12-22)23-21(25)17-6-4-3-5-7-17/h3-11,15,19H,13-14H2,1-2H3,(H,23,25)/t19-/m1/s1.
What are the key properties of cyanomethyl (3R)-3-benzamido-3-(4-propan-2-yloxyphenyl)propanoate?
cyanomethyl (3R)-3-benzamido-3-(4-propan-2-yloxyphenyl)propanoate has a molecular weight of 366.42 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl (3R)-3-benzamido-3-(4-propan-2-yloxyphenyl)propanoate is sourced from PubChem (CID 7310458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).