methyl 7-nitroso-4-(phenylmethoxymethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate

C16H20N2O4 — CID 54585367

IUPACmethyl 7-nitroso-4-(phenylmethoxymethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)C1CC2(COCc3ccccc3)CCC1N2N=O
InChIInChI=1S/C16H20N2O4/c1-21-15(19)13-9-16(8-7-14(13)18(16)17-20)11-22-10-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3
InChIKeyICDVUEMXQAQUNX-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.28
Rot. Bonds6

About methyl 7-nitroso-4-(phenylmethoxymethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate

methyl 7-nitroso-4-(phenylmethoxymethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 54585367) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is methyl 7-nitroso-4-(phenylmethoxymethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-nitroso-4-(phenylmethoxymethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID54585367
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Namemethyl 7-nitroso-4-(phenylmethoxymethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)C1CC2(COCc3ccccc3)CCC1N2N=O
InChIInChI=1S/C16H20N2O4/c1-21-15(19)13-9-16(8-7-14(13)18(16)17-20)11-22-10-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3
InChIKeyICDVUEMXQAQUNX-UHFFFAOYSA-N
XLogP2.28
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cis-methyl (1S,2R)-3,3-dimethyl-2-(2-phenylmethoxyethyl)cyclohexane-1-carboxylate
CID 11426684
methyl (1S,2S,4S)-7-benzoyl-4-bromo-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 139114881
N-[(1R,2R)-2-hydroxy-2-(phenylmethoxymethyl)cyclopentyl]acetamide
CID 10491797
1-O-benzyl 2-O-methyl 4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 21054036
methyl 4-tert-butyl-1-(phenylmethoxymethyl)cyclohexane-1-carboxylate
CID 118337335
1-O-benzyl 2-O-methyl (2R)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 95180475
trans-dimethyl (4S,5S)-4,5-bis(phenylmethoxy)cyclohexane-1,2-dicarboxylate
CID 11004179
8-O-benzyl 7-O-methyl 1,4-dioxa-8-azaspiro[4.5]decane-7,8-dicarboxylate
CID 15123244
methyl (1R,2S,6R)-2-(phenylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane-2-carboxylate
CID 98389801
1-O-tert-butyl 2-O-methyl (4R)-4-hydroxy-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 156704536
1-O-benzyl 2-O-methyl (2S,3R)-3-azidopyrrolidine-1,2-dicarboxylate
CID 89131859
2-[1-(phenylmethoxymethyl)cyclopropyl]acetic acid
CID 65496133

Frequently Asked Questions

What is the IUPAC name of methyl 7-nitroso-4-(phenylmethoxymethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl 7-nitroso-4-(phenylmethoxymethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate (CID 54585367) is methyl 7-nitroso-4-(phenylmethoxymethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl 7-nitroso-4-(phenylmethoxymethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl 7-nitroso-4-(phenylmethoxymethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate is COC(=O)C1CC2(COCc3ccccc3)CCC1N2N=O.
What is the InChIKey of methyl 7-nitroso-4-(phenylmethoxymethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is ICDVUEMXQAQUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-21-15(19)13-9-16(8-7-14(13)18(16)17-20)11-22-10-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3.
What are the key properties of methyl 7-nitroso-4-(phenylmethoxymethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
methyl 7-nitroso-4-(phenylmethoxymethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 304.35 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-nitroso-4-(phenylmethoxymethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 54585367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).