methyl 3-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-4-nitrobenzoate

C14H18N2O5 — CID 114749614

IUPACmethyl 3-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(NCC2(CCO)CC2)c1
InChIInChI=1S/C14H18N2O5/c1-21-13(18)10-2-3-12(16(19)20)11(8-10)15-9-14(4-5-14)6-7-17/h2-3,8,15,17H,4-7,9H2,1H3
InChIKeyKMLNKVKAZFDUEJ-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.96
Rot. Bonds7

About methyl 3-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-4-nitrobenzoate

methyl 3-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-4-nitrobenzoate (PubChem CID 114749614) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is methyl 3-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-4-nitrobenzoate
PubChem CID114749614
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Namemethyl 3-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(NCC2(CCO)CC2)c1
InChIInChI=1S/C14H18N2O5/c1-21-13(18)10-2-3-12(16(19)20)11(8-10)15-9-14(4-5-14)6-7-17/h2-3,8,15,17H,4-7,9H2,1H3
InChIKeyKMLNKVKAZFDUEJ-UHFFFAOYSA-N
XLogP1.96
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.96
H-Bond Donors ≤ 52
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 3-(3-aminopropylamino)-4-nitrobenzoate
CID 67235731
methyl 3-(3-methoxypropylamino)-4-nitrobenzoate
CID 66786483
N-[(1-ethylcyclopropyl)methyl]-5-methoxy-2-nitroaniline
CID 103736861
methyl 4-nitro-3-(thietan-3-ylmethylamino)benzoate
CID 178135764
2-[1-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclopropyl]ethanol
CID 114757084
methyl 4-nitro-3-(1,3-thiazol-5-ylmethylamino)benzoate
CID 104577397
2-[1-[(4-methyl-3-nitroanilino)methyl]cyclopropyl]ethanol
CID 114757146
N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-4-methyl-3-nitrobenzamide
CID 114751351
(2R)-2-(5-methoxycarbonyl-2-nitroanilino)propanoic acid
CID 95035028
1-[4-[(1-ethylcyclopropyl)methylamino]-3-nitrophenyl]ethanone
CID 133338387
methyl 3-[(2-methoxycyclopentyl)methylamino]-4-nitrobenzoate
CID 135122899
methyl 3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-nitrobenzoate
CID 147159057

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-4-nitrobenzoate?
The IUPAC name of methyl 3-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-4-nitrobenzoate (CID 114749614) is methyl 3-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-4-nitrobenzoate.
What is the SMILES notation for methyl 3-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-4-nitrobenzoate?
The canonical SMILES for methyl 3-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-4-nitrobenzoate is COC(=O)c1ccc([N+](=O)[O-])c(NCC2(CCO)CC2)c1.
What is the InChIKey of methyl 3-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-4-nitrobenzoate?
The InChIKey is KMLNKVKAZFDUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-21-13(18)10-2-3-12(16(19)20)11(8-10)15-9-14(4-5-14)6-7-17/h2-3,8,15,17H,4-7,9H2,1H3.
What are the key properties of methyl 3-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-4-nitrobenzoate?
methyl 3-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-4-nitrobenzoate has a molecular weight of 294.31 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-4-nitrobenzoate is sourced from PubChem (CID 114749614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).