(2-cyanophenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate

C18H16ClN3O3 — CID 8807602

IUPAC(2-cyanophenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
SMILESN#Cc1ccccc1COC(=O)C[C@@H](NC(N)=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H16ClN3O3/c19-15-7-5-12(6-8-15)16(22-18(21)24)9-17(23)25-11-14-4-2-1-3-13(14)10-20/h1-8,16H,9,11H2,(H3,21,22,24)/t16-/m1/s1
InChIKeyNKFYTRDILUOJAI-MRXNPFEDSA-N
MW357.80 g/mol
LogP3.05
Rot. Bonds6

About (2-cyanophenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate

(2-cyanophenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate (PubChem CID 8807602) has the molecular formula C18H16ClN3O3 and a molecular weight of 357.80 g/mol. Its IUPAC name is (2-cyanophenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Name(2-cyanophenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
PubChem CID8807602
Molecular FormulaC18H16ClN3O3
Molecular Weight357.80 g/mol
Exact Mass357.09
IUPAC Name(2-cyanophenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
SMILESN#Cc1ccccc1COC(=O)C[C@@H](NC(N)=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H16ClN3O3/c19-15-7-5-12(6-8-15)16(22-18(21)24)9-17(23)25-11-14-4-2-1-3-13(14)10-20/h1-8,16H,9,11H2,(H3,21,22,24)/t16-/m1/s1
InChIKeyNKFYTRDILUOJAI-MRXNPFEDSA-N
XLogP3.05
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2-methylphenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608661
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608185
benzyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608690
(4-chlorophenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608684
(2,4-dichlorophenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608766
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8607218
(2-chloro-6-fluorophenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608777
[(1S)-1-phenylethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8606825
propyl 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 43020953
(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoic acid
CID 2424184
(2,5-dimethoxyphenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8807640
(5-phenyl-1,2-oxazol-3-yl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8807605

Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The IUPAC name of (2-cyanophenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate (CID 8807602) is (2-cyanophenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate.
What is the SMILES notation for (2-cyanophenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The canonical SMILES for (2-cyanophenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate is N#Cc1ccccc1COC(=O)C[C@@H](NC(N)=O)c1ccc(Cl)cc1.
What is the InChIKey of (2-cyanophenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The InChIKey is NKFYTRDILUOJAI-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H16ClN3O3/c19-15-7-5-12(6-8-15)16(22-18(21)24)9-17(23)25-11-14-4-2-1-3-13(14)10-20/h1-8,16H,9,11H2,(H3,21,22,24)/t16-/m1/s1.
What are the key properties of (2-cyanophenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
(2-cyanophenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate has a molecular weight of 357.80 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 8807602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).