cis-methyl (1R,2R)-2-[(3-amino-5-methoxyphenoxy)methyl]cyclopropane-1-carboxylate

C13H17NO4 — CID 142476791

IUPACcis-methyl (1R,2R)-2-[(3-amino-5-methoxyphenoxy)methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]1COc1cc(N)cc(OC)c1
InChIInChI=1S/C13H17NO4/c1-16-10-4-9(14)5-11(6-10)18-7-8-3-12(8)13(15)17-2/h4-6,8,12H,3,7,14H2,1-2H3/t8-,12+/m0/s1
InChIKeyHSTKVNUJKSLSTR-QPUJVOFHSA-N
MW251.28 g/mol
LogP1.47
Rot. Bonds5

About cis-methyl (1R,2R)-2-[(3-amino-5-methoxyphenoxy)methyl]cyclopropane-1-carboxylate

cis-methyl (1R,2R)-2-[(3-amino-5-methoxyphenoxy)methyl]cyclopropane-1-carboxylate (PubChem CID 142476791) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is cis-methyl (1R,2R)-2-[(3-amino-5-methoxyphenoxy)methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2R)-2-[(3-amino-5-methoxyphenoxy)methyl]cyclopropane-1-carboxylate
PubChem CID142476791
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namecis-methyl (1R,2R)-2-[(3-amino-5-methoxyphenoxy)methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]1COc1cc(N)cc(OC)c1
InChIInChI=1S/C13H17NO4/c1-16-10-4-9(14)5-11(6-10)18-7-8-3-12(8)13(15)17-2/h4-6,8,12H,3,7,14H2,1-2H3/t8-,12+/m0/s1
InChIKeyHSTKVNUJKSLSTR-QPUJVOFHSA-N
XLogP1.47
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

cis-methyl (1S,2S)-2-[(4-bromophenoxy)methyl]cyclopropane-1-carboxylate
CID 130399616
3-(cyclopropylmethoxy)-5-methoxyaniline
CID 80748394
methyl 3-(3-amino-5-methoxyphenoxy)cyclobutane-1-carboxylate
CID 142476899
2-[(3-methoxyphenoxy)methyl]cyclopropane-1-carboxylic acid
CID 112547416
cis-methyl (1R,2R)-2-[[4-[3-fluoro-5-(2-methylprop-2-enoxy)phenyl]phenoxy]methyl]cyclopropane-1-carboxylate
CID 118946967
methyl 2-[2-(4-methoxy-2,6-dimethylphenyl)butyl]cyclopropane-1-carboxylate
CID 83940165
methyl 2-[3-amino-5-(2-methoxy-2-oxoethoxy)phenoxy]acetate
CID 21029862
methyl 1-(3-amino-5-methoxybenzoyl)-4-methylpyrrolidine-3-carboxylate
CID 81094450
3-methoxy-5-phenylmethoxyaniline
CID 12658785
trans-methyl (1S,2S)-2-(4-aminophenyl)cyclopropane-1-carboxylate
CID 124585525
trans-methyl (1R,2R)-2-benzylcyclopropane-1-carboxylate
CID 71409329
cis-(1R,2R)-2-[[4-(3-methoxy-5-propan-2-yloxyphenyl)phenoxy]methyl]cyclopropane-1-carboxylic acid
CID 130386864

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2R)-2-[(3-amino-5-methoxyphenoxy)methyl]cyclopropane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2R)-2-[(3-amino-5-methoxyphenoxy)methyl]cyclopropane-1-carboxylate (CID 142476791) is cis-methyl (1R,2R)-2-[(3-amino-5-methoxyphenoxy)methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2R)-2-[(3-amino-5-methoxyphenoxy)methyl]cyclopropane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2R)-2-[(3-amino-5-methoxyphenoxy)methyl]cyclopropane-1-carboxylate is COC(=O)[C@@H]1C[C@H]1COc1cc(N)cc(OC)c1.
What is the InChIKey of cis-methyl (1R,2R)-2-[(3-amino-5-methoxyphenoxy)methyl]cyclopropane-1-carboxylate?
The InChIKey is HSTKVNUJKSLSTR-QPUJVOFHSA-N. The full InChI is InChI=1S/C13H17NO4/c1-16-10-4-9(14)5-11(6-10)18-7-8-3-12(8)13(15)17-2/h4-6,8,12H,3,7,14H2,1-2H3/t8-,12+/m0/s1.
What are the key properties of cis-methyl (1R,2R)-2-[(3-amino-5-methoxyphenoxy)methyl]cyclopropane-1-carboxylate?
cis-methyl (1R,2R)-2-[(3-amino-5-methoxyphenoxy)methyl]cyclopropane-1-carboxylate has a molecular weight of 251.28 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2R)-2-[(3-amino-5-methoxyphenoxy)methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 142476791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).