[4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]-3-nitrophenyl] acetate

C18H26N2O4 — CID 175057673

IUPAC[4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]-3-nitrophenyl] acetate
SMILESCC(=O)Oc1ccc(N[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C18H26N2O4/c1-11(2)15-7-5-12(3)9-17(15)19-16-8-6-14(24-13(4)21)10-18(16)20(22)23/h6,8,10-12,15,17,19H,5,7,9H2,1-4H3/t12-,15+,17-/m1/s1
InChIKeyUMAIBTUOUDATLW-ISTRZQFTSA-N
MW334.42 g/mol
LogP4.39
Rot. Bonds5

About [4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]-3-nitrophenyl] acetate

[4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]-3-nitrophenyl] acetate (PubChem CID 175057673) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is [4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]-3-nitrophenyl] acetate.

Molecular Properties

Compound Name[4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]-3-nitrophenyl] acetate
PubChem CID175057673
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name[4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]-3-nitrophenyl] acetate
SMILESCC(=O)Oc1ccc(N[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C18H26N2O4/c1-11(2)15-7-5-12(3)9-17(15)19-16-8-6-14(24-13(4)21)10-18(16)20(22)23/h6,8,10-12,15,17,19H,5,7,9H2,1-4H3/t12-,15+,17-/m1/s1
InChIKeyUMAIBTUOUDATLW-ISTRZQFTSA-N
XLogP4.39
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-(5-methyl-2-propan-2-ylcyclohexyl)-3-nitroaniline
CID 43719610
2-fluoro-N-(5-methyl-2-propan-2-ylcyclohexyl)-5-nitroaniline
CID 43719065
N-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-(2-nitrophenoxy)acetamide
CID 59992189
4-[(2,4-dimethylcyclohexyl)amino]-3-nitrobenzoic acid
CID 63997975
4-fluoro-3-[(5-methyl-2-propan-2-ylcyclohexyl)amino]benzoic acid
CID 43728096
3-fluoro-N-(5-methyl-2-propan-2-ylcyclohexyl)-5-nitroaniline
CID 107334690
methyl 3-[3-amino-4-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]phenyl]propanoate
CID 138488557
4-ethoxy-N-(3-methylcyclohexyl)-2-nitroaniline
CID 60780992
4-(4-methoxy-2-nitroanilino)oxolane-3-carboxylic acid
CID 66238912
N-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-(3-nitropyrazol-1-yl)acetamide
CID 94609543
[(1S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(2-nitroanilino)propanoate
CID 129230407
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(2-nitroanilino)propanoate
CID 129230404

Frequently Asked Questions

What is the IUPAC name of [4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]-3-nitrophenyl] acetate?
The IUPAC name of [4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]-3-nitrophenyl] acetate (CID 175057673) is [4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]-3-nitrophenyl] acetate.
What is the SMILES notation for [4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]-3-nitrophenyl] acetate?
The canonical SMILES for [4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]-3-nitrophenyl] acetate is CC(=O)Oc1ccc(N[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of [4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]-3-nitrophenyl] acetate?
The InChIKey is UMAIBTUOUDATLW-ISTRZQFTSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-11(2)15-7-5-12(3)9-17(15)19-16-8-6-14(24-13(4)21)10-18(16)20(22)23/h6,8,10-12,15,17,19H,5,7,9H2,1-4H3/t12-,15+,17-/m1/s1.
What are the key properties of [4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]-3-nitrophenyl] acetate?
[4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]-3-nitrophenyl] acetate has a molecular weight of 334.42 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]-3-nitrophenyl] acetate is sourced from PubChem (CID 175057673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).