methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxolan-3-yl)propanoate

C13H23NO5 — CID 169193703

IUPACmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxolan-3-yl)propanoate
SMILESCOC(=O)[C@H](CC1CCOC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO5/c1-13(2,3)19-12(16)14-10(11(15)17-4)7-9-5-6-18-8-9/h9-10H,5-8H2,1-4H3,(H,14,16)/t9?,10-/m0/s1
InChIKeyFWKVURSBJIYKSK-AXDSSHIGSA-N
MW273.33 g/mol
LogP1.48
Rot. Bonds4

About methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxolan-3-yl)propanoate

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxolan-3-yl)propanoate (PubChem CID 169193703) has the molecular formula C13H23NO5 and a molecular weight of 273.33 g/mol. Its IUPAC name is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxolan-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxolan-3-yl)propanoate
PubChem CID169193703
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxolan-3-yl)propanoate
SMILESCOC(=O)[C@H](CC1CCOC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO5/c1-13(2,3)19-12(16)14-10(11(15)17-4)7-9-5-6-18-8-9/h9-10H,5-8H2,1-4H3,(H,14,16)/t9?,10-/m0/s1
InChIKeyFWKVURSBJIYKSK-AXDSSHIGSA-N
XLogP1.48
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-3-yl)propanoate
CID 169233574
methyl 3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4264602
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-4-yl)propanoate
CID 7168105
methyl (2S)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 59382883
tert-butyl (2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 101268797
methyl 3-(3,3-dimethylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 163244794
methyl (2R)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 59201511
methyl (2R)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22812956
tert-butyl N-[(2S)-3-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1-oxo-1-[(3S)-oxolan-3-yl]propan-2-yl]carbamate
CID 144719405
tert-butyl (2S)-3-(dithiolan-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 12042177
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetate
CID 42614608
dimethyl (E)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-enedioate
CID 10717511

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxolan-3-yl)propanoate?
The IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxolan-3-yl)propanoate (CID 169193703) is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxolan-3-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxolan-3-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxolan-3-yl)propanoate is COC(=O)[C@H](CC1CCOC1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxolan-3-yl)propanoate?
The InChIKey is FWKVURSBJIYKSK-AXDSSHIGSA-N. The full InChI is InChI=1S/C13H23NO5/c1-13(2,3)19-12(16)14-10(11(15)17-4)7-9-5-6-18-8-9/h9-10H,5-8H2,1-4H3,(H,14,16)/t9?,10-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxolan-3-yl)propanoate?
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxolan-3-yl)propanoate has a molecular weight of 273.33 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxolan-3-yl)propanoate is sourced from PubChem (CID 169193703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).