tert-butyl 7-(difluoromethyl)-3-[(1R)-1-hydroxy-2-nitroethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C17H22F2N2O5 — CID 130406026

IUPACtert-butyl 7-(difluoromethyl)-3-[(1R)-1-hydroxy-2-nitroethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(C(F)F)ccc2CC1[C@H](O)C[N+](=O)[O-]
InChIInChI=1S/C17H22F2N2O5/c1-17(2,3)26-16(23)20-8-12-6-11(15(18)19)5-4-10(12)7-13(20)14(22)9-21(24)25/h4-6,13-15,22H,7-9H2,1-3H3/t13?,14-/m1/s1
InChIKeyDCDIBSGHIKEPQP-ARLHGKGLSA-N
MW372.37 g/mol
LogP2.92
Rot. Bonds4

About tert-butyl 7-(difluoromethyl)-3-[(1R)-1-hydroxy-2-nitroethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-(difluoromethyl)-3-[(1R)-1-hydroxy-2-nitroethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 130406026) has the molecular formula C17H22F2N2O5 and a molecular weight of 372.37 g/mol. Its IUPAC name is tert-butyl 7-(difluoromethyl)-3-[(1R)-1-hydroxy-2-nitroethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(difluoromethyl)-3-[(1R)-1-hydroxy-2-nitroethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID130406026
Molecular FormulaC17H22F2N2O5
Molecular Weight372.37 g/mol
Exact Mass372.15
IUPAC Nametert-butyl 7-(difluoromethyl)-3-[(1R)-1-hydroxy-2-nitroethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(C(F)F)ccc2CC1[C@H](O)C[N+](=O)[O-]
InChIInChI=1S/C17H22F2N2O5/c1-17(2,3)26-16(23)20-8-12-6-11(15(18)19)5-4-10(12)7-13(20)14(22)9-21(24)25/h4-6,13-15,22H,7-9H2,1-3H3/t13?,14-/m1/s1
InChIKeyDCDIBSGHIKEPQP-ARLHGKGLSA-N
XLogP2.92
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 52.92
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'}

Analyze tert-butyl 7-(difluoromethyl)-3-[(1R)-1-hydroxy-2-nitroethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3S)-3-[(1R)-2-amino-1-hydroxyethyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 130429483
tert-butyl 7-(difluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166172529
tert-butyl (3S)-3-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 169016219
2-O-tert-butyl 3-O-ethyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 18394395
tert-butyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 84569944
1',1'-difluoro-2-[(2R)-2-hydroxy-2-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]ethyl]-1-oxospiro[3H-isoquinoline-4,3'-cyclobutane]-6-carboxylic acid
CID 156734254
2-O-tert-butyl 3-O-ethyl 6-nitro-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 90083413
tert-butyl (3S)-3-[(1R)-2-[[2-(4-bromobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-1-hydroxyethyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167362507
tert-butyl 7-cyano-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 130405946
tert-butyl (3S)-3-acetyl-6-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118507531
tert-butyl (2S)-2-(1-hydroxypropyl)-4-methoxyiminopyrrolidine-1-carboxylate
CID 178181198
2-O-tert-butyl 3-O-methyl (3S)-7-cyano-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 46872566

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(difluoromethyl)-3-[(1R)-1-hydroxy-2-nitroethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 7-(difluoromethyl)-3-[(1R)-1-hydroxy-2-nitroethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 130406026) is tert-butyl 7-(difluoromethyl)-3-[(1R)-1-hydroxy-2-nitroethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 7-(difluoromethyl)-3-[(1R)-1-hydroxy-2-nitroethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 7-(difluoromethyl)-3-[(1R)-1-hydroxy-2-nitroethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1Cc2cc(C(F)F)ccc2CC1[C@H](O)C[N+](=O)[O-].
What is the InChIKey of tert-butyl 7-(difluoromethyl)-3-[(1R)-1-hydroxy-2-nitroethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is DCDIBSGHIKEPQP-ARLHGKGLSA-N. The full InChI is InChI=1S/C17H22F2N2O5/c1-17(2,3)26-16(23)20-8-12-6-11(15(18)19)5-4-10(12)7-13(20)14(22)9-21(24)25/h4-6,13-15,22H,7-9H2,1-3H3/t13?,14-/m1/s1.
What are the key properties of tert-butyl 7-(difluoromethyl)-3-[(1R)-1-hydroxy-2-nitroethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 7-(difluoromethyl)-3-[(1R)-1-hydroxy-2-nitroethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 372.37 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(difluoromethyl)-3-[(1R)-1-hydroxy-2-nitroethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 130406026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).