[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate

C21H28N2O4 — CID 11902522

IUPAC[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)COC(=O)c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C21H28N2O4/c1-14-5-3-6-18(15(14)2)22-19(24)13-27-21(26)16-8-10-17(11-9-16)23-12-4-7-20(23)25/h8-11,14-15,18H,3-7,12-13H2,1-2H3,(H,22,24)/t14-,15-,18+/m1/s1
InChIKeyXTCPQVDINNDFBR-RKVPGOIHSA-N
MW372.47 g/mol
LogP2.91
Rot. Bonds5

About [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate

[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 11902522) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID11902522
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)COC(=O)c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C21H28N2O4/c1-14-5-3-6-18(15(14)2)22-19(24)13-27-21(26)16-8-10-17(11-9-16)23-12-4-7-20(23)25/h8-11,14-15,18H,3-7,12-13H2,1-2H3,(H,22,24)/t14-,15-,18+/m1/s1
InChIKeyXTCPQVDINNDFBR-RKVPGOIHSA-N
XLogP2.91
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate with MolForge

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Related Compounds

[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-hydroxybenzoate
CID 11906446
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 11907176
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-iodobenzoate
CID 11916922
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2535920
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 11907720
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204169
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204172
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-phenylbenzoate
CID 11916949
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-benzoylbenzoate
CID 11890165
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-acetamidobenzoate
CID 11919406
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 51724214
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3,5-ditert-butylbenzoate
CID 7925535

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate (CID 11902522) is [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate is C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)COC(=O)c1ccc(N2CCCC2=O)cc1.
What is the InChIKey of [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is XTCPQVDINNDFBR-RKVPGOIHSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-14-5-3-6-18(15(14)2)22-19(24)13-27-21(26)16-8-10-17(11-9-16)23-12-4-7-20(23)25/h8-11,14-15,18H,3-7,12-13H2,1-2H3,(H,22,24)/t14-,15-,18+/m1/s1.
What are the key properties of [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate?
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 372.47 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 11902522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).