methyl 3-[(2-methoxycyclopentyl)methylamino]-4-nitrobenzoate

C15H20N2O5 — CID 135122899

IUPACmethyl 3-[(2-methoxycyclopentyl)methylamino]-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(NCC2CCCC2OC)c1
InChIInChI=1S/C15H20N2O5/c1-21-14-5-3-4-11(14)9-16-12-8-10(15(18)22-2)6-7-13(12)17(19)20/h6-8,11,14,16H,3-5,9H2,1-2H3
InChIKeyXSTSQVIOIDKUGV-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.61
Rot. Bonds6

About methyl 3-[(2-methoxycyclopentyl)methylamino]-4-nitrobenzoate

methyl 3-[(2-methoxycyclopentyl)methylamino]-4-nitrobenzoate (PubChem CID 135122899) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is methyl 3-[(2-methoxycyclopentyl)methylamino]-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[(2-methoxycyclopentyl)methylamino]-4-nitrobenzoate
PubChem CID135122899
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Namemethyl 3-[(2-methoxycyclopentyl)methylamino]-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(NCC2CCCC2OC)c1
InChIInChI=1S/C15H20N2O5/c1-21-14-5-3-4-11(14)9-16-12-8-10(15(18)22-2)6-7-13(12)17(19)20/h6-8,11,14,16H,3-5,9H2,1-2H3
InChIKeyXSTSQVIOIDKUGV-UHFFFAOYSA-N
XLogP2.61
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.61
H-Bond Donors ≤ 51
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

methyl 4-nitro-3-(thietan-3-ylmethylamino)benzoate
CID 178135764
methyl 3-(3-methoxypropylamino)-4-nitrobenzoate
CID 66786483
methyl 3-(3-aminopropylamino)-4-nitrobenzoate
CID 67235731
methyl 3-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-4-nitrobenzoate
CID 114749614
3-[(1-methylpiperidin-4-yl)methylamino]-4-nitrobenzoic acid
CID 82769887
N-methyl-4-nitro-3-(oxan-4-ylmethylamino)benzamide
CID 82993045
3-[(3-methylcyclopentyl)methylamino]-4-nitrobenzamide
CID 107414029
N-(cyclobutylmethyl)-3-(methylamino)-4-nitrobenzamide
CID 62682663
methyl 3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-nitrobenzoate
CID 147159057
methyl 4-nitro-3-(1,3-thiazol-5-ylmethylamino)benzoate
CID 104577397
methyl 3-nitro-4-[(1S,2S)-2-prop-2-enoxycyclopentyl]oxybenzoate
CID 126650502
3-[(1-methylpiperidin-2-yl)methylamino]-4-nitrobenzamide
CID 82991901

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-methoxycyclopentyl)methylamino]-4-nitrobenzoate?
The IUPAC name of methyl 3-[(2-methoxycyclopentyl)methylamino]-4-nitrobenzoate (CID 135122899) is methyl 3-[(2-methoxycyclopentyl)methylamino]-4-nitrobenzoate.
What is the SMILES notation for methyl 3-[(2-methoxycyclopentyl)methylamino]-4-nitrobenzoate?
The canonical SMILES for methyl 3-[(2-methoxycyclopentyl)methylamino]-4-nitrobenzoate is COC(=O)c1ccc([N+](=O)[O-])c(NCC2CCCC2OC)c1.
What is the InChIKey of methyl 3-[(2-methoxycyclopentyl)methylamino]-4-nitrobenzoate?
The InChIKey is XSTSQVIOIDKUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-21-14-5-3-4-11(14)9-16-12-8-10(15(18)22-2)6-7-13(12)17(19)20/h6-8,11,14,16H,3-5,9H2,1-2H3.
What are the key properties of methyl 3-[(2-methoxycyclopentyl)methylamino]-4-nitrobenzoate?
methyl 3-[(2-methoxycyclopentyl)methylamino]-4-nitrobenzoate has a molecular weight of 308.33 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-methoxycyclopentyl)methylamino]-4-nitrobenzoate is sourced from PubChem (CID 135122899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).