[(1S,2S,3S)-2-benzyl-2-[(4-nitrobenzoyl)oxymethyl]-3-(trifluoromethyl)cyclopropyl]methyl 4-nitrobenzoate

C27H21F3N2O8 — CID 139091983

IUPAC[(1S,2S,3S)-2-benzyl-2-[(4-nitrobenzoyl)oxymethyl]-3-(trifluoromethyl)cyclopropyl]methyl 4-nitrobenzoate
SMILESO=C(OC[C@H]1[C@H](C(F)(F)F)[C@]1(COC(=O)c1ccc([N+](=O)[O-])cc1)Cc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H21F3N2O8/c28-27(29,30)23-22(15-39-24(33)18-6-10-20(11-7-18)31(35)36)26(23,14-17-4-2-1-3-5-17)16-40-25(34)19-8-12-21(13-9-19)32(37)38/h1-13,22-23H,14-16H2/t22-,23-,26-/m0/s1
InChIKeyKIZOSYZHJQLENB-FXSPECFOSA-N
MW558.47 g/mol
LogP5.55
Rot. Bonds10

About [(1S,2S,3S)-2-benzyl-2-[(4-nitrobenzoyl)oxymethyl]-3-(trifluoromethyl)cyclopropyl]methyl 4-nitrobenzoate

[(1S,2S,3S)-2-benzyl-2-[(4-nitrobenzoyl)oxymethyl]-3-(trifluoromethyl)cyclopropyl]methyl 4-nitrobenzoate (PubChem CID 139091983) has the molecular formula C27H21F3N2O8 and a molecular weight of 558.47 g/mol. Its IUPAC name is [(1S,2S,3S)-2-benzyl-2-[(4-nitrobenzoyl)oxymethyl]-3-(trifluoromethyl)cyclopropyl]methyl 4-nitrobenzoate.

Molecular Properties

Compound Name[(1S,2S,3S)-2-benzyl-2-[(4-nitrobenzoyl)oxymethyl]-3-(trifluoromethyl)cyclopropyl]methyl 4-nitrobenzoate
PubChem CID139091983
Molecular FormulaC27H21F3N2O8
Molecular Weight558.47 g/mol
Exact Mass558.13
IUPAC Name[(1S,2S,3S)-2-benzyl-2-[(4-nitrobenzoyl)oxymethyl]-3-(trifluoromethyl)cyclopropyl]methyl 4-nitrobenzoate
SMILESO=C(OC[C@H]1[C@H](C(F)(F)F)[C@]1(COC(=O)c1ccc([N+](=O)[O-])cc1)Cc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H21F3N2O8/c28-27(29,30)23-22(15-39-24(33)18-6-10-20(11-7-18)31(35)36)26(23,14-17-4-2-1-3-5-17)16-40-25(34)19-8-12-21(13-9-19)32(37)38/h1-13,22-23H,14-16H2/t22-,23-,26-/m0/s1
InChIKeyKIZOSYZHJQLENB-FXSPECFOSA-N
XLogP5.55
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.47
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,2S,3S)-2-benzyl-2-[(4-nitrobenzoyl)oxymethyl]-3-(trifluoromethyl)cyclopropyl]methyl 4-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S)-2-benzyl-2-[(4-nitrobenzoyl)oxymethyl]-3-(trifluoromethyl)cyclopropyl]methyl 4-nitrobenzoate?
The IUPAC name of [(1S,2S,3S)-2-benzyl-2-[(4-nitrobenzoyl)oxymethyl]-3-(trifluoromethyl)cyclopropyl]methyl 4-nitrobenzoate (CID 139091983) is [(1S,2S,3S)-2-benzyl-2-[(4-nitrobenzoyl)oxymethyl]-3-(trifluoromethyl)cyclopropyl]methyl 4-nitrobenzoate.
What is the SMILES notation for [(1S,2S,3S)-2-benzyl-2-[(4-nitrobenzoyl)oxymethyl]-3-(trifluoromethyl)cyclopropyl]methyl 4-nitrobenzoate?
The canonical SMILES for [(1S,2S,3S)-2-benzyl-2-[(4-nitrobenzoyl)oxymethyl]-3-(trifluoromethyl)cyclopropyl]methyl 4-nitrobenzoate is O=C(OC[C@H]1[C@H](C(F)(F)F)[C@]1(COC(=O)c1ccc([N+](=O)[O-])cc1)Cc1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(1S,2S,3S)-2-benzyl-2-[(4-nitrobenzoyl)oxymethyl]-3-(trifluoromethyl)cyclopropyl]methyl 4-nitrobenzoate?
The InChIKey is KIZOSYZHJQLENB-FXSPECFOSA-N. The full InChI is InChI=1S/C27H21F3N2O8/c28-27(29,30)23-22(15-39-24(33)18-6-10-20(11-7-18)31(35)36)26(23,14-17-4-2-1-3-5-17)16-40-25(34)19-8-12-21(13-9-19)32(37)38/h1-13,22-23H,14-16H2/t22-,23-,26-/m0/s1.
What are the key properties of [(1S,2S,3S)-2-benzyl-2-[(4-nitrobenzoyl)oxymethyl]-3-(trifluoromethyl)cyclopropyl]methyl 4-nitrobenzoate?
[(1S,2S,3S)-2-benzyl-2-[(4-nitrobenzoyl)oxymethyl]-3-(trifluoromethyl)cyclopropyl]methyl 4-nitrobenzoate has a molecular weight of 558.47 g/mol, XLogP of 5.55, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S)-2-benzyl-2-[(4-nitrobenzoyl)oxymethyl]-3-(trifluoromethyl)cyclopropyl]methyl 4-nitrobenzoate is sourced from PubChem (CID 139091983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).