cis-methyl (1S,2R)-2-[(1-methoxy-3-phenylpropan-2-yl)-methylcarbamoyl]cyclopropane-1-carboxylate

C17H23NO4 — CID 119051181

IUPACcis-methyl (1S,2R)-2-[(1-methoxy-3-phenylpropan-2-yl)-methylcarbamoyl]cyclopropane-1-carboxylate
SMILESCOCC(Cc1ccccc1)N(C)C(=O)[C@@H]1C[C@@H]1C(=O)OC
InChIInChI=1S/C17H23NO4/c1-18(16(19)14-10-15(14)17(20)22-3)13(11-21-2)9-12-7-5-4-6-8-12/h4-8,13-15H,9-11H2,1-3H3/t13?,14-,15+/m1/s1
InChIKeyROKJJJZNBNIMAI-DMJDIKPUSA-N
MW305.37 g/mol
LogP1.51
Rot. Bonds7

About cis-methyl (1S,2R)-2-[(1-methoxy-3-phenylpropan-2-yl)-methylcarbamoyl]cyclopropane-1-carboxylate

cis-methyl (1S,2R)-2-[(1-methoxy-3-phenylpropan-2-yl)-methylcarbamoyl]cyclopropane-1-carboxylate (PubChem CID 119051181) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is cis-methyl (1S,2R)-2-[(1-methoxy-3-phenylpropan-2-yl)-methylcarbamoyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,2R)-2-[(1-methoxy-3-phenylpropan-2-yl)-methylcarbamoyl]cyclopropane-1-carboxylate
PubChem CID119051181
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Namecis-methyl (1S,2R)-2-[(1-methoxy-3-phenylpropan-2-yl)-methylcarbamoyl]cyclopropane-1-carboxylate
SMILESCOCC(Cc1ccccc1)N(C)C(=O)[C@@H]1C[C@@H]1C(=O)OC
InChIInChI=1S/C17H23NO4/c1-18(16(19)14-10-15(14)17(20)22-3)13(11-21-2)9-12-7-5-4-6-8-12/h4-8,13-15H,9-11H2,1-3H3/t13?,14-,15+/m1/s1
InChIKeyROKJJJZNBNIMAI-DMJDIKPUSA-N
XLogP1.51
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[[[(1-methoxy-3-phenylpropan-2-yl)-methylcarbamoyl]amino]methyl]phenyl]acetamide
CID 119045779
1-(1-methoxy-3-phenylpropan-2-yl)-1-methyl-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea
CID 119046241
1-[(2S)-1-methoxy-3-phenylpropan-2-yl]-1-methyl-3-(2-thiophen-2-ylethyl)urea
CID 124843918
N-[3-[[[[(2S)-1-methoxy-3-phenylpropan-2-yl]-methylcarbamoyl]amino]methyl]phenyl]acetamide
CID 124849312
1-[(2S)-1-methoxy-3-phenylpropan-2-yl]-1-methyl-3-(1-methyl-2,3-dihydroindol-6-yl)urea
CID 124854418
3-[2-(2,4-difluorophenyl)ethyl]-1-[(2R)-1-methoxy-3-phenylpropan-2-yl]-1-methylurea
CID 124851445
trans-methyl (1R,2R)-2-benzylcyclopropane-1-carboxylate
CID 71409329
trans-dimethyl (4S,5S)-4,5-bis(phenylmethoxy)cyclohexane-1,2-dicarboxylate
CID 11004179
benzyl N-methyl-N-(1-phenyl-3-prop-2-enoxypropan-2-yl)carbamate
CID 11371197
(2R)-2-[[(2S)-1-methoxy-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 172826441
2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60791265
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,2R)-2-[(1-methoxy-3-phenylpropan-2-yl)-methylcarbamoyl]cyclopropane-1-carboxylate?
The IUPAC name of cis-methyl (1S,2R)-2-[(1-methoxy-3-phenylpropan-2-yl)-methylcarbamoyl]cyclopropane-1-carboxylate (CID 119051181) is cis-methyl (1S,2R)-2-[(1-methoxy-3-phenylpropan-2-yl)-methylcarbamoyl]cyclopropane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,2R)-2-[(1-methoxy-3-phenylpropan-2-yl)-methylcarbamoyl]cyclopropane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,2R)-2-[(1-methoxy-3-phenylpropan-2-yl)-methylcarbamoyl]cyclopropane-1-carboxylate is COCC(Cc1ccccc1)N(C)C(=O)[C@@H]1C[C@@H]1C(=O)OC.
What is the InChIKey of cis-methyl (1S,2R)-2-[(1-methoxy-3-phenylpropan-2-yl)-methylcarbamoyl]cyclopropane-1-carboxylate?
The InChIKey is ROKJJJZNBNIMAI-DMJDIKPUSA-N. The full InChI is InChI=1S/C17H23NO4/c1-18(16(19)14-10-15(14)17(20)22-3)13(11-21-2)9-12-7-5-4-6-8-12/h4-8,13-15H,9-11H2,1-3H3/t13?,14-,15+/m1/s1.
What are the key properties of cis-methyl (1S,2R)-2-[(1-methoxy-3-phenylpropan-2-yl)-methylcarbamoyl]cyclopropane-1-carboxylate?
cis-methyl (1S,2R)-2-[(1-methoxy-3-phenylpropan-2-yl)-methylcarbamoyl]cyclopropane-1-carboxylate has a molecular weight of 305.37 g/mol, XLogP of 1.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,2R)-2-[(1-methoxy-3-phenylpropan-2-yl)-methylcarbamoyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 119051181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).