(2-chloro-6-fluorophenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate

C17H15Cl2FN2O3 — CID 8608777

IUPAC(2-chloro-6-fluorophenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
SMILESNC(=O)N[C@@H](CC(=O)OCc1c(F)cccc1Cl)c1ccc(Cl)cc1
InChIInChI=1S/C17H15Cl2FN2O3/c18-11-6-4-10(5-7-11)15(22-17(21)24)8-16(23)25-9-12-13(19)2-1-3-14(12)20/h1-7,15H,8-9H2,(H3,21,22,24)/t15-/m0/s1
InChIKeyRZPMJXRJSOCQDL-HNNXBMFYSA-N
MW385.22 g/mol
LogP3.98
Rot. Bonds6

About (2-chloro-6-fluorophenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate

(2-chloro-6-fluorophenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate (PubChem CID 8608777) has the molecular formula C17H15Cl2FN2O3 and a molecular weight of 385.22 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
PubChem CID8608777
Molecular FormulaC17H15Cl2FN2O3
Molecular Weight385.22 g/mol
Exact Mass384.04
IUPAC Name(2-chloro-6-fluorophenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
SMILESNC(=O)N[C@@H](CC(=O)OCc1c(F)cccc1Cl)c1ccc(Cl)cc1
InChIInChI=1S/C17H15Cl2FN2O3/c18-11-6-4-10(5-7-11)15(22-17(21)24)8-16(23)25-9-12-13(19)2-1-3-14(12)20/h1-7,15H,8-9H2,(H3,21,22,24)/t15-/m0/s1
InChIKeyRZPMJXRJSOCQDL-HNNXBMFYSA-N
XLogP3.98
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.22
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4-chlorophenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608684
benzyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608690
(2,4-dichlorophenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608766
(2-methylphenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608661
propyl 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 43020953
(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoic acid
CID 2424184
(2-cyanophenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8807602
2-(4-chlorophenoxy)ethyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8606683
[(1S)-1-phenylethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8606825
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8607628
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 24648260
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 2124112

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate (CID 8608777) is (2-chloro-6-fluorophenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate is NC(=O)N[C@@H](CC(=O)OCc1c(F)cccc1Cl)c1ccc(Cl)cc1.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The InChIKey is RZPMJXRJSOCQDL-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H15Cl2FN2O3/c18-11-6-4-10(5-7-11)15(22-17(21)24)8-16(23)25-9-12-13(19)2-1-3-14(12)20/h1-7,15H,8-9H2,(H3,21,22,24)/t15-/m0/s1.
What are the key properties of (2-chloro-6-fluorophenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
(2-chloro-6-fluorophenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate has a molecular weight of 385.22 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 8608777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).