[(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate

C19H24FNO3 — CID 51730191

IUPAC[(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1cccc(F)c1)C(=O)N[C@@H]1CCCC[C@H]1C
InChIInChI=1S/C19H24FNO3/c1-13-6-3-4-9-17(13)21-19(23)14(2)24-18(22)11-10-15-7-5-8-16(20)12-15/h5,7-8,10-14,17H,3-4,6,9H2,1-2H3,(H,21,23)/b11-10+/t13-,14+,17-/m1/s1
InChIKeyWAPPGCSRMPOTSJ-YSMFQDKGSA-N
MW333.40 g/mol
LogP3.47
Rot. Bonds5

About [(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate

[(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate (PubChem CID 51730191) has the molecular formula C19H24FNO3 and a molecular weight of 333.40 g/mol. Its IUPAC name is [(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
PubChem CID51730191
Molecular FormulaC19H24FNO3
Molecular Weight333.40 g/mol
Exact Mass333.17
IUPAC Name[(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1cccc(F)c1)C(=O)N[C@@H]1CCCC[C@H]1C
InChIInChI=1S/C19H24FNO3/c1-13-6-3-4-9-17(13)21-19(23)14(2)24-18(22)11-10-15-7-5-8-16(20)12-15/h5,7-8,10-14,17H,3-4,6,9H2,1-2H3,(H,21,23)/b11-10+/t13-,14+,17-/m1/s1
InChIKeyWAPPGCSRMPOTSJ-YSMFQDKGSA-N
XLogP3.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021340
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021314
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 8603896
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 99005028
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7868015
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 46658393
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8705127
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996792
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7726631
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 8605272
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 8022320
[(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 129419379

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate (CID 51730191) is [(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate is C[C@H](OC(=O)/C=C/c1cccc(F)c1)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] (E)-3-(3-fluorophenyl)prop-2-enoate?
The InChIKey is WAPPGCSRMPOTSJ-YSMFQDKGSA-N. The full InChI is InChI=1S/C19H24FNO3/c1-13-6-3-4-9-17(13)21-19(23)14(2)24-18(22)11-10-15-7-5-8-16(20)12-15/h5,7-8,10-14,17H,3-4,6,9H2,1-2H3,(H,21,23)/b11-10+/t13-,14+,17-/m1/s1.
What are the key properties of [(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate?
[(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate has a molecular weight of 333.40 g/mol, XLogP of 3.47, 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] (E)-3-(3-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 51730191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).