methyl 5-[(3S)-3-(methoxymethyl)azepan-1-yl]-2-nitrobenzoate

C16H22N2O5 — CID 90291552

IUPACmethyl 5-[(3S)-3-(methoxymethyl)azepan-1-yl]-2-nitrobenzoate
SMILESCOC[C@H]1CCCCN(c2ccc([N+](=O)[O-])c(C(=O)OC)c2)C1
InChIInChI=1S/C16H22N2O5/c1-22-11-12-5-3-4-8-17(10-12)13-6-7-15(18(20)21)14(9-13)16(19)23-2/h6-7,9,12H,3-5,8,10-11H2,1-2H3/t12-/m0/s1
InChIKeyQQFLJCFOMQQTSN-LBPRGKRZSA-N
MW322.36 g/mol
LogP2.63
Rot. Bonds5

About methyl 5-[(3S)-3-(methoxymethyl)azepan-1-yl]-2-nitrobenzoate

methyl 5-[(3S)-3-(methoxymethyl)azepan-1-yl]-2-nitrobenzoate (PubChem CID 90291552) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is methyl 5-[(3S)-3-(methoxymethyl)azepan-1-yl]-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-[(3S)-3-(methoxymethyl)azepan-1-yl]-2-nitrobenzoate
PubChem CID90291552
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Namemethyl 5-[(3S)-3-(methoxymethyl)azepan-1-yl]-2-nitrobenzoate
SMILESCOC[C@H]1CCCCN(c2ccc([N+](=O)[O-])c(C(=O)OC)c2)C1
InChIInChI=1S/C16H22N2O5/c1-22-11-12-5-3-4-8-17(10-12)13-6-7-15(18(20)21)14(9-13)16(19)23-2/h6-7,9,12H,3-5,8,10-11H2,1-2H3/t12-/m0/s1
InChIKeyQQFLJCFOMQQTSN-LBPRGKRZSA-N
XLogP2.63
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[3-(methoxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone
CID 104613660
5-[3-(methoxymethyl)piperidin-1-yl]-2-nitroaniline
CID 106751923
methyl 2-chloro-4-[3-(methoxymethyl)piperidin-1-yl]-5-nitrobenzoate
CID 133388917
methyl 5-[(2R)-2-ethylmorpholin-4-yl]-2-nitrobenzoate
CID 36722872
5-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-N-methyl-2-nitrobenzamide
CID 94797085
methyl 2-amino-5-[3-(methoxymethyl)pyrrolidin-1-yl]benzoate
CID 64598858
methyl 5-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrobenzoate
CID 133463824
methyl 5-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-2-nitrobenzoate
CID 36592451
2-[1-(3-methoxy-4-nitrophenyl)piperidin-3-yl]acetamide
CID 133355928
methyl 5-(2,5-dimethylpiperidin-1-yl)-2-nitrobenzoate
CID 133428265
methyl 5-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-nitrobenzoate
CID 36726166
2-bromo-4-[3-(methoxymethyl)piperidin-1-yl]benzoic acid
CID 107282373

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3S)-3-(methoxymethyl)azepan-1-yl]-2-nitrobenzoate?
The IUPAC name of methyl 5-[(3S)-3-(methoxymethyl)azepan-1-yl]-2-nitrobenzoate (CID 90291552) is methyl 5-[(3S)-3-(methoxymethyl)azepan-1-yl]-2-nitrobenzoate.
What is the SMILES notation for methyl 5-[(3S)-3-(methoxymethyl)azepan-1-yl]-2-nitrobenzoate?
The canonical SMILES for methyl 5-[(3S)-3-(methoxymethyl)azepan-1-yl]-2-nitrobenzoate is COC[C@H]1CCCCN(c2ccc([N+](=O)[O-])c(C(=O)OC)c2)C1.
What is the InChIKey of methyl 5-[(3S)-3-(methoxymethyl)azepan-1-yl]-2-nitrobenzoate?
The InChIKey is QQFLJCFOMQQTSN-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-22-11-12-5-3-4-8-17(10-12)13-6-7-15(18(20)21)14(9-13)16(19)23-2/h6-7,9,12H,3-5,8,10-11H2,1-2H3/t12-/m0/s1.
What are the key properties of methyl 5-[(3S)-3-(methoxymethyl)azepan-1-yl]-2-nitrobenzoate?
methyl 5-[(3S)-3-(methoxymethyl)azepan-1-yl]-2-nitrobenzoate has a molecular weight of 322.36 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3S)-3-(methoxymethyl)azepan-1-yl]-2-nitrobenzoate is sourced from PubChem (CID 90291552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).