[(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate

C18H23ClFNO3 — CID 129419153

IUPAC[(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate
SMILESC[C@H](OC(=O)Cc1c(F)cccc1Cl)C(=O)N[C@@H]1CCCC[C@H]1C
InChIInChI=1S/C18H23ClFNO3/c1-11-6-3-4-9-16(11)21-18(23)12(2)24-17(22)10-13-14(19)7-5-8-15(13)20/h5,7-8,11-12,16H,3-4,6,9-10H2,1-2H3,(H,21,23)/t11-,12+,16-/m1/s1
InChIKeyDIYCRPYZHMSAGV-BFQNTYOBSA-N
MW355.84 g/mol
LogP3.65
Rot. Bonds5

About [(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate

[(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate (PubChem CID 129419153) has the molecular formula C18H23ClFNO3 and a molecular weight of 355.84 g/mol. Its IUPAC name is [(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate.

Molecular Properties

Compound Name[(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate
PubChem CID129419153
Molecular FormulaC18H23ClFNO3
Molecular Weight355.84 g/mol
Exact Mass355.14
IUPAC Name[(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate
SMILESC[C@H](OC(=O)Cc1c(F)cccc1Cl)C(=O)N[C@@H]1CCCC[C@H]1C
InChIInChI=1S/C18H23ClFNO3/c1-11-6-3-4-9-16(11)21-18(23)12(2)24-17(22)10-13-14(19)7-5-8-15(13)20/h5,7-8,11-12,16H,3-4,6,9-10H2,1-2H3,(H,21,23)/t11-,12+,16-/m1/s1
InChIKeyDIYCRPYZHMSAGV-BFQNTYOBSA-N
XLogP3.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.84
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 7820651
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate
CID 7718286
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 7767193
[(2S)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
CID 124772162
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
CID 8613214
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate
CID 7718320
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate
CID 7718260
[1-(benzhydrylamino)-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate
CID 16523065
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]acetate
CID 24978733
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[4-(difluoromethoxy)phenyl]acetate
CID 55386268
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]acetate
CID 98604511
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
CID 2605978

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate?
The IUPAC name of [(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate (CID 129419153) is [(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate.
What is the SMILES notation for [(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate?
The canonical SMILES for [(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate is C[C@H](OC(=O)Cc1c(F)cccc1Cl)C(=O)N[C@@H]1CCCC[C@H]1C.
What is the InChIKey of [(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate?
The InChIKey is DIYCRPYZHMSAGV-BFQNTYOBSA-N. The full InChI is InChI=1S/C18H23ClFNO3/c1-11-6-3-4-9-16(11)21-18(23)12(2)24-17(22)10-13-14(19)7-5-8-15(13)20/h5,7-8,11-12,16H,3-4,6,9-10H2,1-2H3,(H,21,23)/t11-,12+,16-/m1/s1.
What are the key properties of [(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate?
[(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate has a molecular weight of 355.84 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate is sourced from PubChem (CID 129419153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).