cis-methyl (1S,2R)-1-[(2-benzamidoacetyl)amino]-2-(hydroxymethyl)cyclopropane-1-carboxylate

C15H18N2O5 — CID 15342597

IUPACcis-methyl (1S,2R)-1-[(2-benzamidoacetyl)amino]-2-(hydroxymethyl)cyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(NC(=O)CNC(=O)c2ccccc2)C[C@H]1CO
InChIInChI=1S/C15H18N2O5/c1-22-14(21)15(7-11(15)9-18)17-12(19)8-16-13(20)10-5-3-2-4-6-10/h2-6,11,18H,7-9H2,1H3,(H,16,20)(H,17,19)/t11-,15-/m0/s1
InChIKeyPXIIEKMKWXQSNI-NHYWBVRUSA-N
MW306.32 g/mol
LogP-0.54
Rot. Bonds6

About cis-methyl (1S,2R)-1-[(2-benzamidoacetyl)amino]-2-(hydroxymethyl)cyclopropane-1-carboxylate

cis-methyl (1S,2R)-1-[(2-benzamidoacetyl)amino]-2-(hydroxymethyl)cyclopropane-1-carboxylate (PubChem CID 15342597) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is cis-methyl (1S,2R)-1-[(2-benzamidoacetyl)amino]-2-(hydroxymethyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,2R)-1-[(2-benzamidoacetyl)amino]-2-(hydroxymethyl)cyclopropane-1-carboxylate
PubChem CID15342597
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Namecis-methyl (1S,2R)-1-[(2-benzamidoacetyl)amino]-2-(hydroxymethyl)cyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(NC(=O)CNC(=O)c2ccccc2)C[C@H]1CO
InChIInChI=1S/C15H18N2O5/c1-22-14(21)15(7-11(15)9-18)17-12(19)8-16-13(20)10-5-3-2-4-6-10/h2-6,11,18H,7-9H2,1H3,(H,16,20)(H,17,19)/t11-,15-/m0/s1
InChIKeyPXIIEKMKWXQSNI-NHYWBVRUSA-N
XLogP-0.54
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(3-methoxy-2,2,3-trimethylcyclobutyl)amino]-2-oxoethyl]benzamide
CID 71985976
1-[(2-benzamidoacetyl)amino]cyclopropane-1-carboxylic acid
CID 65450960
cis-methyl (1R,2R)-1-benzamido-2-ethenylcyclopropane-1-carboxylate
CID 102145889
N-[2-(cyclopropylmethylamino)-2-oxoethyl]benzamide
CID 25469630
methyl 2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxylate
CID 58725238
N-[2-oxo-2-[(1-phenylcyclobutyl)amino]ethyl]benzamide
CID 134056216
trans-methyl (1S,2R)-1-benzamido-2-(2-chlorophenyl)cyclopropane-1-carboxylate
CID 23260433
cis-methyl (1S,2R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 10988547
2-[(2-benzamidoacetyl)amino]propanedioic acid
CID 44626300
N-[2-[(1-hydroxycyclobutyl)methylamino]-2-oxoethyl]benzamide
CID 111539734
methyl (1R,2S,4S)-2-benzamido-3-oxobicyclo[2.2.1]heptane-2-carboxylate
CID 11077030
[2-(1-adamantylamino)-2-oxoethyl] 2-benzamidoacetate
CID 4802592

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,2R)-1-[(2-benzamidoacetyl)amino]-2-(hydroxymethyl)cyclopropane-1-carboxylate?
The IUPAC name of cis-methyl (1S,2R)-1-[(2-benzamidoacetyl)amino]-2-(hydroxymethyl)cyclopropane-1-carboxylate (CID 15342597) is cis-methyl (1S,2R)-1-[(2-benzamidoacetyl)amino]-2-(hydroxymethyl)cyclopropane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,2R)-1-[(2-benzamidoacetyl)amino]-2-(hydroxymethyl)cyclopropane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,2R)-1-[(2-benzamidoacetyl)amino]-2-(hydroxymethyl)cyclopropane-1-carboxylate is COC(=O)[C@]1(NC(=O)CNC(=O)c2ccccc2)C[C@H]1CO.
What is the InChIKey of cis-methyl (1S,2R)-1-[(2-benzamidoacetyl)amino]-2-(hydroxymethyl)cyclopropane-1-carboxylate?
The InChIKey is PXIIEKMKWXQSNI-NHYWBVRUSA-N. The full InChI is InChI=1S/C15H18N2O5/c1-22-14(21)15(7-11(15)9-18)17-12(19)8-16-13(20)10-5-3-2-4-6-10/h2-6,11,18H,7-9H2,1H3,(H,16,20)(H,17,19)/t11-,15-/m0/s1.
What are the key properties of cis-methyl (1S,2R)-1-[(2-benzamidoacetyl)amino]-2-(hydroxymethyl)cyclopropane-1-carboxylate?
cis-methyl (1S,2R)-1-[(2-benzamidoacetyl)amino]-2-(hydroxymethyl)cyclopropane-1-carboxylate has a molecular weight of 306.32 g/mol, XLogP of -0.54, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,2R)-1-[(2-benzamidoacetyl)amino]-2-(hydroxymethyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 15342597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).