methyl (2S)-1-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropanecarbonyl]pyrrolidine-2-carboxylate

C21H28N2O5 — CID 163414036

IUPACmethyl (2S)-1-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropanecarbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)[C@@]1(NC(=O)OC(C)(C)C)CC1c1ccccc1
InChIInChI=1S/C21H28N2O5/c1-20(2,3)28-19(26)22-21(13-15(21)14-9-6-5-7-10-14)18(25)23-12-8-11-16(23)17(24)27-4/h5-7,9-10,15-16H,8,11-13H2,1-4H3,(H,22,26)/t15?,16-,21+/m0/s1
InChIKeyACWGAYQYCIWKAA-XLHBHFNASA-N
MW388.46 g/mol
LogP2.60
Rot. Bonds4

About methyl (2S)-1-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropanecarbonyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropanecarbonyl]pyrrolidine-2-carboxylate (PubChem CID 163414036) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is methyl (2S)-1-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropanecarbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropanecarbonyl]pyrrolidine-2-carboxylate
PubChem CID163414036
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Namemethyl (2S)-1-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropanecarbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)[C@@]1(NC(=O)OC(C)(C)C)CC1c1ccccc1
InChIInChI=1S/C21H28N2O5/c1-20(2,3)28-19(26)22-21(13-15(21)14-9-6-5-7-10-14)18(25)23-12-8-11-16(23)17(24)27-4/h5-7,9-10,15-16H,8,11-13H2,1-4H3,(H,22,26)/t15?,16-,21+/m0/s1
InChIKeyACWGAYQYCIWKAA-XLHBHFNASA-N
XLogP2.60
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

trans-methyl (1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylate
CID 10946226
trans-(1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 7009512
cis-(1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 7009514
[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropanecarbonyl]oxidanium
CID 145300620
methyl (2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 11567002
cis-(1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclohexane-1-carboxylic acid
CID 101367353
1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751
2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 165446641
tert-butyl (2S)-1-benzoylpyrrolidine-2-carboxylate
CID 81004052
tert-butyl (2R)-1-benzoylpyrrolidine-2-carboxylate
CID 81002194
(2S)-1-(2,2-dimethylpropanoyl)-N-[(1R,2R)-1-(methylcarbamoyl)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide
CID 15342737
methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 139066167

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropanecarbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropanecarbonyl]pyrrolidine-2-carboxylate (CID 163414036) is methyl (2S)-1-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropanecarbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropanecarbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropanecarbonyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)[C@@]1(NC(=O)OC(C)(C)C)CC1c1ccccc1.
What is the InChIKey of methyl (2S)-1-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropanecarbonyl]pyrrolidine-2-carboxylate?
The InChIKey is ACWGAYQYCIWKAA-XLHBHFNASA-N. The full InChI is InChI=1S/C21H28N2O5/c1-20(2,3)28-19(26)22-21(13-15(21)14-9-6-5-7-10-14)18(25)23-12-8-11-16(23)17(24)27-4/h5-7,9-10,15-16H,8,11-13H2,1-4H3,(H,22,26)/t15?,16-,21+/m0/s1.
What are the key properties of methyl (2S)-1-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropanecarbonyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropanecarbonyl]pyrrolidine-2-carboxylate has a molecular weight of 388.46 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropanecarbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 163414036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).