[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate

C22H30N2O5 — CID 8734024

IUPAC[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)O[C@H](C)C(=O)N(C)C2(C#N)CCCCC2)cc1OC
InChIInChI=1S/C22H30N2O5/c1-16(21(26)24(2)22(15-23)12-6-5-7-13-22)29-20(25)11-9-17-8-10-18(27-3)19(14-17)28-4/h8,10,14,16H,5-7,9,11-13H2,1-4H3/t16-/m1/s1
InChIKeyNSJRYVOORDPKQG-MRXNPFEDSA-N
MW402.49 g/mol
LogP3.25
Rot. Bonds8

About [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate

[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate (PubChem CID 8734024) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate.

Molecular Properties

Compound Name[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate
PubChem CID8734024
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Name[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)O[C@H](C)C(=O)N(C)C2(C#N)CCCCC2)cc1OC
InChIInChI=1S/C22H30N2O5/c1-16(21(26)24(2)22(15-23)12-6-5-7-13-22)29-20(25)11-9-17-8-10-18(27-3)19(14-17)28-4/h8,10,14,16H,5-7,9,11-13H2,1-4H3/t16-/m1/s1
InChIKeyNSJRYVOORDPKQG-MRXNPFEDSA-N
XLogP3.25
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate with MolForge

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Related Compounds

[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 55471915
N-(1-cyanocyclohexyl)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]propanamide
CID 18078815
[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665614
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate
CID 8734143
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate
CID 8734274
[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8854988
1-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopentane-1-carboxamide
CID 51246302
1-(4-chlorophenyl)ethyl 3-(3,4-dimethoxyphenyl)propanoate
CID 75981430
N-(1-cyanocyclohexyl)-N-methyl-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanamide
CID 18281034
1-(3,4-dimethoxyphenyl)-4-methylpentan-3-one
CID 64503586
[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 8739486
3-(3,4-dimethoxyphenyl)-N-propan-2-ylpropanamide
CID 19220709

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate?
The IUPAC name of [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate (CID 8734024) is [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate.
What is the SMILES notation for [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate?
The canonical SMILES for [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate is COc1ccc(CCC(=O)O[C@H](C)C(=O)N(C)C2(C#N)CCCCC2)cc1OC.
What is the InChIKey of [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate?
The InChIKey is NSJRYVOORDPKQG-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H30N2O5/c1-16(21(26)24(2)22(15-23)12-6-5-7-13-22)29-20(25)11-9-17-8-10-18(27-3)19(14-17)28-4/h8,10,14,16H,5-7,9,11-13H2,1-4H3/t16-/m1/s1.
What are the key properties of [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate?
[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate has a molecular weight of 402.49 g/mol, XLogP of 3.25, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate is sourced from PubChem (CID 8734024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).