methyl (2R,3S)-3-[(1R)-2,2-dimethylcyclopropyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C14H25NO5 — CID 10779642

IUPACmethyl (2R,3S)-3-[(1R)-2,2-dimethylcyclopropyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)[C@@H]1CC1(C)C
InChIInChI=1S/C14H25NO5/c1-13(2,3)20-12(18)15-9(8-7-14(8,4)5)10(16)11(17)19-6/h8-10,16H,7H2,1-6H3,(H,15,18)/t8-,9-,10+/m0/s1
InChIKeyMXQCFBBNBDELNU-LPEHRKFASA-N
MW287.36 g/mol
LogP1.46
Rot. Bonds4

About methyl (2R,3S)-3-[(1R)-2,2-dimethylcyclopropyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2R,3S)-3-[(1R)-2,2-dimethylcyclopropyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 10779642) has the molecular formula C14H25NO5 and a molecular weight of 287.36 g/mol. Its IUPAC name is methyl (2R,3S)-3-[(1R)-2,2-dimethylcyclopropyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-[(1R)-2,2-dimethylcyclopropyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID10779642
Molecular FormulaC14H25NO5
Molecular Weight287.36 g/mol
Exact Mass287.17
IUPAC Namemethyl (2R,3S)-3-[(1R)-2,2-dimethylcyclopropyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)[C@@H]1CC1(C)C
InChIInChI=1S/C14H25NO5/c1-13(2,3)20-12(18)15-9(8-7-14(8,4)5)10(16)11(17)19-6/h8-10,16H,7H2,1-6H3,(H,15,18)/t8-,9-,10+/m0/s1
InChIKeyMXQCFBBNBDELNU-LPEHRKFASA-N
XLogP1.46
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2R,3S)-3-[(1R)-2,2-dimethylcyclopropyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Related Compounds

tert-butyl N-(2,2-dimethylcyclopropyl)carbamate
CID 65142866
ethyl (2S,3S)-3-cyclopropyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139807127
methyl (2S,3R)-4,4,4-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 134857565
methyl 3-(3,3-dimethylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 163244794
tert-butyl N-(3-amino-3-methylcyclobutyl)carbamate
CID 71280569
dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10474650
methyl 2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 171922242
methyl (3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylpentanoate
CID 91551587
tert-butyl N-(3,3-dimethoxycyclobutyl)carbamate
CID 142054635
tert-butyl N-[3-[(2,2-dimethylcyclopropyl)amino]cyclopentyl]carbamate
CID 79462888
tert-butyl N-[3-methyl-3-(propan-2-ylcarbamoyl)cyclobutyl]carbamate
CID 178017857
tert-butyl (2S)-2-[1-(2,2-dimethylcyclopropyl)ethylamino]propanoate
CID 119036154

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-[(1R)-2,2-dimethylcyclopropyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2R,3S)-3-[(1R)-2,2-dimethylcyclopropyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 10779642) is methyl (2R,3S)-3-[(1R)-2,2-dimethylcyclopropyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2R,3S)-3-[(1R)-2,2-dimethylcyclopropyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2R,3S)-3-[(1R)-2,2-dimethylcyclopropyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)[C@@H]1CC1(C)C.
What is the InChIKey of methyl (2R,3S)-3-[(1R)-2,2-dimethylcyclopropyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is MXQCFBBNBDELNU-LPEHRKFASA-N. The full InChI is InChI=1S/C14H25NO5/c1-13(2,3)20-12(18)15-9(8-7-14(8,4)5)10(16)11(17)19-6/h8-10,16H,7H2,1-6H3,(H,15,18)/t8-,9-,10+/m0/s1.
What are the key properties of methyl (2R,3S)-3-[(1R)-2,2-dimethylcyclopropyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2R,3S)-3-[(1R)-2,2-dimethylcyclopropyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 287.36 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-[(1R)-2,2-dimethylcyclopropyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 10779642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).