[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-amino-4-chlorobenzoate

C19H26ClNO4 — CID 25421262

IUPAC[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-amino-4-chlorobenzoate
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C19H26ClNO4/c1-11(2)14-6-4-12(3)8-17(14)25-18(22)10-24-19(23)13-5-7-15(20)16(21)9-13/h5,7,9,11-12,14,17H,4,6,8,10,21H2,1-3H3/t12-,14-,17+/m1/s1
InChIKeyVNQLIMPBSFXHNV-MRRJBJDNSA-N
MW367.87 g/mol
LogP4.08
Rot. Bonds5

About [2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-amino-4-chlorobenzoate

[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-amino-4-chlorobenzoate (PubChem CID 25421262) has the molecular formula C19H26ClNO4 and a molecular weight of 367.87 g/mol. Its IUPAC name is [2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-amino-4-chlorobenzoate
PubChem CID25421262
Molecular FormulaC19H26ClNO4
Molecular Weight367.87 g/mol
Exact Mass367.16
IUPAC Name[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-amino-4-chlorobenzoate
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C19H26ClNO4/c1-11(2)14-6-4-12(3)8-17(14)25-18(22)10-24-19(23)13-5-7-15(20)16(21)9-13/h5,7,9,11-12,14,17H,4,6,8,10,21H2,1-3H3/t12-,14-,17+/m1/s1
InChIKeyVNQLIMPBSFXHNV-MRRJBJDNSA-N
XLogP4.08
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.87
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-amino-4-chlorobenzoate with MolForge

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Launch Full Analysis

Related Compounds

[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 25419681
[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-iodobenzoate
CID 51695389
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 4-iodobenzoate
CID 4017621
[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-methylbenzoate
CID 7437824
[2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2347075
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 3-iodobenzoate
CID 23851641
[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-acetamidobenzoate
CID 25402370
[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2,4-dimethylbenzoate
CID 2358274
[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate
CID 25361503
[2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 51672581
[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
CID 25387671
[2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
CID 2358301

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-amino-4-chlorobenzoate?
The IUPAC name of [2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-amino-4-chlorobenzoate (CID 25421262) is [2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-amino-4-chlorobenzoate.
What is the SMILES notation for [2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-amino-4-chlorobenzoate?
The canonical SMILES for [2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-amino-4-chlorobenzoate is CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)c1ccc(Cl)c(N)c1.
What is the InChIKey of [2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-amino-4-chlorobenzoate?
The InChIKey is VNQLIMPBSFXHNV-MRRJBJDNSA-N. The full InChI is InChI=1S/C19H26ClNO4/c1-11(2)14-6-4-12(3)8-17(14)25-18(22)10-24-19(23)13-5-7-15(20)16(21)9-13/h5,7,9,11-12,14,17H,4,6,8,10,21H2,1-3H3/t12-,14-,17+/m1/s1.
What are the key properties of [2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-amino-4-chlorobenzoate?
[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-amino-4-chlorobenzoate has a molecular weight of 367.87 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-amino-4-chlorobenzoate is sourced from PubChem (CID 25421262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).