[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate

C21H29N3O5 — CID 11900625

IUPAC[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
SMILESCC1[C@@H](NC(=O)COC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)CCC[C@@H]1C
InChIInChI=1S/C21H29N3O5/c1-14-6-5-7-17(15(14)2)22-20(25)13-29-21(26)16-8-9-18(19(12-16)24(27)28)23-10-3-4-11-23/h8-9,12,14-15,17H,3-7,10-11,13H2,1-2H3,(H,22,25)/t14-,15?,17-/m0/s1
InChIKeyQSEONKXXOFBSKR-AYWPPYMVSA-N
MW403.48 g/mol
LogP3.29
Rot. Bonds6

About [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate

[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate (PubChem CID 11900625) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Name[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
PubChem CID11900625
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Name[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
SMILESCC1[C@@H](NC(=O)COC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)CCC[C@@H]1C
InChIInChI=1S/C21H29N3O5/c1-14-6-5-7-17(15(14)2)22-20(25)13-29-21(26)16-8-9-18(19(12-16)24(27)28)23-10-3-4-11-23/h8-9,12,14-15,17H,3-7,10-11,13H2,1-2H3,(H,22,25)/t14-,15?,17-/m0/s1
InChIKeyQSEONKXXOFBSKR-AYWPPYMVSA-N
XLogP3.29
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 11900606
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 11914789
[2-(cyclohexylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 4029710
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 11911064
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378943
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7782149
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7781975
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 98449010
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7650413
(2-amino-2-oxoethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7858037
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7650684
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 42965316

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The IUPAC name of [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate (CID 11900625) is [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The canonical SMILES for [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate is CC1[C@@H](NC(=O)COC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)CCC[C@@H]1C.
What is the InChIKey of [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The InChIKey is QSEONKXXOFBSKR-AYWPPYMVSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-14-6-5-7-17(15(14)2)22-20(25)13-29-21(26)16-8-9-18(19(12-16)24(27)28)23-10-3-4-11-23/h8-9,12,14-15,17H,3-7,10-11,13H2,1-2H3,(H,22,25)/t14-,15?,17-/m0/s1.
What are the key properties of [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate has a molecular weight of 403.48 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 11900625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).