ethyl 3-hydroxy-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C13H25NO5 — CID 88937635

IUPACethyl 3-hydroxy-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCOC(=O)C(C)(C)C(O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO5/c1-7-18-10(16)13(5,6)9(15)8-14-11(17)19-12(2,3)4/h9,15H,7-8H2,1-6H3,(H,14,17)
InChIKeyYXLYZEZZMFUSOX-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.46
Rot. Bonds5

About ethyl 3-hydroxy-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

ethyl 3-hydroxy-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 88937635) has the molecular formula C13H25NO5 and a molecular weight of 275.35 g/mol. Its IUPAC name is ethyl 3-hydroxy-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID88937635
Molecular FormulaC13H25NO5
Molecular Weight275.35 g/mol
Exact Mass275.17
IUPAC Nameethyl 3-hydroxy-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCOC(=O)C(C)(C)C(O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO5/c1-7-18-10(16)13(5,6)9(15)8-14-11(17)19-12(2,3)4/h9,15H,7-8H2,1-6H3,(H,14,17)
InChIKeyYXLYZEZZMFUSOX-UHFFFAOYSA-N
XLogP1.46
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(2R)-2-aminopropyl]carbamate;hydrochloride
CID 53484846
tert-butyl N-[(2S)-2-hydroxybutyl]carbamate
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ethyl (2R)-2-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10857788
tert-butyl N-[2-(1-ethoxyethylamino)propyl]carbamate
CID 167219816
tert-butyl N-ethylcarbamate;hydroxylamine
CID 21286916
tert-butyl N-(2-hydroxy-2-sulfanylethyl)carbamate
CID 155160397
tert-butyl N-[(2R)-2-aminopropyl]carbamate
CID 45072491
tert-butyl N-[(2S)-2-(ethylamino)propyl]carbamate
CID 59438683
tert-butyl N-[(2S)-4-amino-2-hydroxy-4-oxobutyl]carbamate
CID 130640432
tert-butyl N-[(2R)-2-ethyl-3-hydroxypentyl]carbamate
CID 91490208
ethyl 2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyacetate
CID 87219615
tert-butyl N-[(2S)-2,3-dihydroxypropyl]carbamate
CID 10241638

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of ethyl 3-hydroxy-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 88937635) is ethyl 3-hydroxy-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for ethyl 3-hydroxy-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for ethyl 3-hydroxy-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CCOC(=O)C(C)(C)C(O)CNC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 3-hydroxy-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is YXLYZEZZMFUSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO5/c1-7-18-10(16)13(5,6)9(15)8-14-11(17)19-12(2,3)4/h9,15H,7-8H2,1-6H3,(H,14,17).
What are the key properties of ethyl 3-hydroxy-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
ethyl 3-hydroxy-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 275.35 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 88937635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).