methyl (1S,2S,3R)-2-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-methylcyclopropane-1-carboxylate

C13H23NO5 — CID 11043943

IUPACmethyl (1S,2S,3R)-2-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-methylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1[C@H](C)[C@@H]1[C@@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO5/c1-7-9(10(7)11(16)18-5)8(6-15)14-12(17)19-13(2,3)4/h7-10,15H,6H2,1-5H3,(H,14,17)/t7-,8-,9-,10+/m1/s1
InChIKeyFUEGXZLRKFRAMB-KYXWUPHJSA-N
MW273.33 g/mol
LogP0.93
Rot. Bonds4

About methyl (1S,2S,3R)-2-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-methylcyclopropane-1-carboxylate

methyl (1S,2S,3R)-2-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-methylcyclopropane-1-carboxylate (PubChem CID 11043943) has the molecular formula C13H23NO5 and a molecular weight of 273.33 g/mol. Its IUPAC name is methyl (1S,2S,3R)-2-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,3R)-2-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-methylcyclopropane-1-carboxylate
PubChem CID11043943
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Namemethyl (1S,2S,3R)-2-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-methylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1[C@H](C)[C@@H]1[C@@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO5/c1-7-9(10(7)11(16)18-5)8(6-15)14-12(17)19-13(2,3)4/h7-10,15H,6H2,1-5H3,(H,14,17)/t7-,8-,9-,10+/m1/s1
InChIKeyFUEGXZLRKFRAMB-KYXWUPHJSA-N
XLogP0.93
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (1S,2S,3R)-2-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-methylcyclopropane-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-[1-(azetidin-3-yl)-2-hydroxyethyl]carbamate
CID 135392522
dimethyl 3-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]cyclopropane-1,2-dicarboxylate
CID 70211092
tert-butyl N-[(1S)-1-cyclopentyl-2-hydroxyethyl]carbamate
CID 91195138
tert-butyl N-[(1S)-2-hydroxy-1-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]ethyl]carbamate
CID 102114974
tert-butyl N-[(1S)-1-(2,2-difluorocyclopropyl)-2-hydroxyethyl]carbamate
CID 170585101
cis-dimethyl (1R,2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1,2-dicarboxylate
CID 83920487
tert-butyl N-[(1R)-2-hydroxy-1-methoxyethyl]carbamate
CID 51898096
methyl 2-[4-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl]acetate
CID 142441432
(3R,4S)-5-hydroxy-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 118054348
tert-butyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-hydroxyethyl]carbamate
CID 131744619
tert-butyl N-(1-hydroxy-3,3-dimethylbutan-2-yl)carbamate
CID 5067288
tert-butyl N-[(2S)-1-fluoro-4-hydroxybutan-2-yl]carbamate
CID 93002503

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,3R)-2-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-methylcyclopropane-1-carboxylate?
The IUPAC name of methyl (1S,2S,3R)-2-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-methylcyclopropane-1-carboxylate (CID 11043943) is methyl (1S,2S,3R)-2-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-methylcyclopropane-1-carboxylate.
What is the SMILES notation for methyl (1S,2S,3R)-2-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-methylcyclopropane-1-carboxylate?
The canonical SMILES for methyl (1S,2S,3R)-2-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-methylcyclopropane-1-carboxylate is COC(=O)[C@H]1[C@H](C)[C@@H]1[C@@H](CO)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (1S,2S,3R)-2-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-methylcyclopropane-1-carboxylate?
The InChIKey is FUEGXZLRKFRAMB-KYXWUPHJSA-N. The full InChI is InChI=1S/C13H23NO5/c1-7-9(10(7)11(16)18-5)8(6-15)14-12(17)19-13(2,3)4/h7-10,15H,6H2,1-5H3,(H,14,17)/t7-,8-,9-,10+/m1/s1.
What are the key properties of methyl (1S,2S,3R)-2-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-methylcyclopropane-1-carboxylate?
methyl (1S,2S,3R)-2-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-methylcyclopropane-1-carboxylate has a molecular weight of 273.33 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,3R)-2-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 11043943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).