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

C19H19N2O7- — CID 163707729

IUPACtrans-methyl (1S,2S)-2-(hydroxycarbamoyl)-1-[3-[[3-[hydroxy(oxido)amino]phenyl]methoxy]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@]1(c2cccc(OCc3cccc(N([O-])O)c3)c2)C[C@@H]1C(=O)NO
InChIInChI=1S/C19H19N2O7/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/h2-9,16,24-25H,10-11H2,1H3,(H,20,22)/q-1/t16-,19-/m1/s1
InChIKeyFICCIMXUHOEPJS-VQIMIIECSA-N
MW387.37 g/mol
LogP1.90
Rot. Bonds7

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

trans-methyl (1S,2S)-2-(hydroxycarbamoyl)-1-[3-[[3-[hydroxy(oxido)amino]phenyl]methoxy]phenyl]cyclopropane-1-carboxylate (PubChem CID 163707729) has the molecular formula C19H19N2O7- and a molecular weight of 387.37 g/mol. Its IUPAC name is trans-methyl (1S,2S)-2-(hydroxycarbamoyl)-1-[3-[[3-[hydroxy(oxido)amino]phenyl]methoxy]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2S)-2-(hydroxycarbamoyl)-1-[3-[[3-[hydroxy(oxido)amino]phenyl]methoxy]phenyl]cyclopropane-1-carboxylate
PubChem CID163707729
Molecular FormulaC19H19N2O7-
Molecular Weight387.37 g/mol
Exact Mass387.12
IUPAC Nametrans-methyl (1S,2S)-2-(hydroxycarbamoyl)-1-[3-[[3-[hydroxy(oxido)amino]phenyl]methoxy]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@]1(c2cccc(OCc3cccc(N([O-])O)c3)c2)C[C@@H]1C(=O)NO
InChIInChI=1S/C19H19N2O7/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/h2-9,16,24-25H,10-11H2,1H3,(H,20,22)/q-1/t16-,19-/m1/s1
InChIKeyFICCIMXUHOEPJS-VQIMIIECSA-N
XLogP1.90
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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-nitrophenyl)methoxy]phenyl]cyclopropane-1-carboxylate
CID 58620226
trans-(1S,2S)-2-methoxycarbonyl-2-(3-phenylmethoxyphenyl)cyclopropane-1-carboxylic acid
CID 10172009
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
methyl 1-[3-(4-methoxyphenoxy)phenyl]-2-(nitrosocarbamoyl)cyclopropane-1-carboxylate
CID 142258797
methyl 1-[[4-[(3,5-dichlorophenyl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
CID 20748756
methyl 2-(hydroxycarbamoyl)-1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]cyclopropane-1-carboxylate
CID 20748808
cis-methyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]cyclopropane-1-carboxylate
CID 59978369
2-N-[(2-methylpropan-2-yl)oxy]-1-(4-phenylmethoxyphenyl)cyclopropane-1,2-dicarboxamide
CID 20748521
2-N-hydroxy-1-N-[(4-methoxyphenyl)methyl]-1-[(4-phenylmethoxyphenyl)methyl]cyclopropane-1,2-dicarboxamide
CID 20748512
N,N-diethyl-3-(phenoxymethyl)aniline
CID 54126573
cis-(1S,2R)-1-[(3-phenylmethoxyphenyl)methyl]cyclopropane-1,2-dicarboxylic acid
CID 59978540
1-[3-[(3-bromophenyl)methoxy]phenyl]propan-1-one
CID 114079103

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,2S)-2-(hydroxycarbamoyl)-1-[3-[[3-[hydroxy(oxido)amino]phenyl]methoxy]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2S)-2-(hydroxycarbamoyl)-1-[3-[[3-[hydroxy(oxido)amino]phenyl]methoxy]phenyl]cyclopropane-1-carboxylate (CID 163707729) is trans-methyl (1S,2S)-2-(hydroxycarbamoyl)-1-[3-[[3-[hydroxy(oxido)amino]phenyl]methoxy]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2S)-2-(hydroxycarbamoyl)-1-[3-[[3-[hydroxy(oxido)amino]phenyl]methoxy]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2S)-2-(hydroxycarbamoyl)-1-[3-[[3-[hydroxy(oxido)amino]phenyl]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-[hydroxy(oxido)amino]phenyl]methoxy]phenyl]cyclopropane-1-carboxylate?
The InChIKey is FICCIMXUHOEPJS-VQIMIIECSA-N. The full InChI is InChI=1S/C19H19N2O7/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/h2-9,16,24-25H,10-11H2,1H3,(H,20,22)/q-1/t16-,19-/m1/s1.
What are the key properties of trans-methyl (1S,2S)-2-(hydroxycarbamoyl)-1-[3-[[3-[hydroxy(oxido)amino]phenyl]methoxy]phenyl]cyclopropane-1-carboxylate?
trans-methyl (1S,2S)-2-(hydroxycarbamoyl)-1-[3-[[3-[hydroxy(oxido)amino]phenyl]methoxy]phenyl]cyclopropane-1-carboxylate has a molecular weight of 387.37 g/mol, XLogP of 1.90, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,2S)-2-(hydroxycarbamoyl)-1-[3-[[3-[hydroxy(oxido)amino]phenyl]methoxy]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 163707729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).