trans-methyl (1S,2S)-2-(hydroxycarbamoyl)-1-[3-[(3-nitrophenyl)methoxy]phenyl]cyclopropane-1-carboxylate

C19H18N2O7 — CID 58620226

IUPACtrans-methyl (1S,2S)-2-(hydroxycarbamoyl)-1-[3-[(3-nitrophenyl)methoxy]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@]1(c2cccc(OCc3cccc([N+](=O)[O-])c3)c2)C[C@@H]1C(=O)NO
InChIInChI=1S/C19H18N2O7/c1-27-18(23)19(10-16(19)17(22)20-24)13-5-3-7-15(9-13)28-11-12-4-2-6-14(8-12)21(25)26/h2-9,16,24H,10-11H2,1H3,(H,20,22)/t16-,19-/m1/s1
InChIKeyFGHQEBHTSZNGDM-VQIMIIECSA-N
MW386.36 g/mol
LogP2.11
Rot. Bonds7

About trans-methyl (1S,2S)-2-(hydroxycarbamoyl)-1-[3-[(3-nitrophenyl)methoxy]phenyl]cyclopropane-1-carboxylate

trans-methyl (1S,2S)-2-(hydroxycarbamoyl)-1-[3-[(3-nitrophenyl)methoxy]phenyl]cyclopropane-1-carboxylate (PubChem CID 58620226) has the molecular formula C19H18N2O7 and a molecular weight of 386.36 g/mol. Its IUPAC name is trans-methyl (1S,2S)-2-(hydroxycarbamoyl)-1-[3-[(3-nitrophenyl)methoxy]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2S)-2-(hydroxycarbamoyl)-1-[3-[(3-nitrophenyl)methoxy]phenyl]cyclopropane-1-carboxylate
PubChem CID58620226
Molecular FormulaC19H18N2O7
Molecular Weight386.36 g/mol
Exact Mass386.11
IUPAC Nametrans-methyl (1S,2S)-2-(hydroxycarbamoyl)-1-[3-[(3-nitrophenyl)methoxy]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@]1(c2cccc(OCc3cccc([N+](=O)[O-])c3)c2)C[C@@H]1C(=O)NO
InChIInChI=1S/C19H18N2O7/c1-27-18(23)19(10-16(19)17(22)20-24)13-5-3-7-15(9-13)28-11-12-4-2-6-14(8-12)21(25)26/h2-9,16,24H,10-11H2,1H3,(H,20,22)/t16-,19-/m1/s1
InChIKeyFGHQEBHTSZNGDM-VQIMIIECSA-N
XLogP2.11
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

trans-methyl (1S,2S)-2-(hydroxycarbamoyl)-1-[3-[[3-[hydroxy(oxido)amino]phenyl]methoxy]phenyl]cyclopropane-1-carboxylate
CID 163707729
trans-(1S,2S)-2-methoxycarbonyl-2-(3-phenylmethoxyphenyl)cyclopropane-1-carboxylic acid
CID 10172009
1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene
CID 3841290
ethane;1-nitro-3-(phenoxymethyl)benzene
CID 142321514
1-ethyl-3-[(3-nitrophenyl)methoxy]benzene
CID 60627241
N-hydroxy-2-[3-methyl-3-[4-[(3-nitrophenyl)methoxy]phenyl]-2-oxopyrrolidin-1-yl]propanamide
CID 10112389
1-[4-[(3-nitrophenyl)methoxy]phenyl]ethanone
CID 24695698
1-bromo-2-methyl-4-[(3-nitrophenyl)methoxy]benzene
CID 83132951
[3-[(3-nitrophenyl)methoxy]phenyl]methanamine
CID 60880181
1-[(3-fluorophenoxy)methyl]-3-nitrobenzene
CID 60628017
3-[(3-nitrophenoxy)methyl]benzoic acid
CID 14974400
cis-(1R,2S)-2-N-hydroxy-1-N-methyl-1-[(4-phenylmethoxyphenyl)methyl]cyclopropane-1,2-dicarboxamide;trans-methyl (1R,2R)-1-[3-(cyclobutylmethoxy)phenyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate;trans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-[3-(3-methoxyphenyl)prop-2-ynoxy]phenyl]cyclopropane-1-carboxylate
CID 160652679

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,2S)-2-(hydroxycarbamoyl)-1-[3-[(3-nitrophenyl)methoxy]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2S)-2-(hydroxycarbamoyl)-1-[3-[(3-nitrophenyl)methoxy]phenyl]cyclopropane-1-carboxylate (CID 58620226) is trans-methyl (1S,2S)-2-(hydroxycarbamoyl)-1-[3-[(3-nitrophenyl)methoxy]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2S)-2-(hydroxycarbamoyl)-1-[3-[(3-nitrophenyl)methoxy]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2S)-2-(hydroxycarbamoyl)-1-[3-[(3-nitrophenyl)methoxy]phenyl]cyclopropane-1-carboxylate is COC(=O)[C@@]1(c2cccc(OCc3cccc([N+](=O)[O-])c3)c2)C[C@@H]1C(=O)NO.
What is the InChIKey of trans-methyl (1S,2S)-2-(hydroxycarbamoyl)-1-[3-[(3-nitrophenyl)methoxy]phenyl]cyclopropane-1-carboxylate?
The InChIKey is FGHQEBHTSZNGDM-VQIMIIECSA-N. The full InChI is InChI=1S/C19H18N2O7/c1-27-18(23)19(10-16(19)17(22)20-24)13-5-3-7-15(9-13)28-11-12-4-2-6-14(8-12)21(25)26/h2-9,16,24H,10-11H2,1H3,(H,20,22)/t16-,19-/m1/s1.
What are the key properties of trans-methyl (1S,2S)-2-(hydroxycarbamoyl)-1-[3-[(3-nitrophenyl)methoxy]phenyl]cyclopropane-1-carboxylate?
trans-methyl (1S,2S)-2-(hydroxycarbamoyl)-1-[3-[(3-nitrophenyl)methoxy]phenyl]cyclopropane-1-carboxylate has a molecular weight of 386.36 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,2S)-2-(hydroxycarbamoyl)-1-[3-[(3-nitrophenyl)methoxy]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 58620226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).