[(2S)-1-hydroxy-4-methoxy-4-methylpentan-2-yl] N-tert-butylcarbamate

C12H25NO4 — CID 87303099

IUPAC[(2S)-1-hydroxy-4-methoxy-4-methylpentan-2-yl] N-tert-butylcarbamate
SMILESCOC(C)(C)C[C@@H](CO)OC(=O)NC(C)(C)C
InChIInChI=1S/C12H25NO4/c1-11(2,3)13-10(15)17-9(8-14)7-12(4,5)16-6/h9,14H,7-8H2,1-6H3,(H,13,15)/t9-/m0/s1
InChIKeyFMCOGNVWVHAQQN-VIFPVBQESA-N
MW247.33 g/mol
LogP1.69
Rot. Bonds5

About [(2S)-1-hydroxy-4-methoxy-4-methylpentan-2-yl] N-tert-butylcarbamate

[(2S)-1-hydroxy-4-methoxy-4-methylpentan-2-yl] N-tert-butylcarbamate (PubChem CID 87303099) has the molecular formula C12H25NO4 and a molecular weight of 247.33 g/mol. Its IUPAC name is [(2S)-1-hydroxy-4-methoxy-4-methylpentan-2-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(2S)-1-hydroxy-4-methoxy-4-methylpentan-2-yl] N-tert-butylcarbamate
PubChem CID87303099
Molecular FormulaC12H25NO4
Molecular Weight247.33 g/mol
Exact Mass247.18
IUPAC Name[(2S)-1-hydroxy-4-methoxy-4-methylpentan-2-yl] N-tert-butylcarbamate
SMILESCOC(C)(C)C[C@@H](CO)OC(=O)NC(C)(C)C
InChIInChI=1S/C12H25NO4/c1-11(2,3)13-10(15)17-9(8-14)7-12(4,5)16-6/h9,14H,7-8H2,1-6H3,(H,13,15)/t9-/m0/s1
InChIKeyFMCOGNVWVHAQQN-VIFPVBQESA-N
XLogP1.69
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1,4,5-trihydroxy-2-(hydroxymethyl)pentan-2-yl]carbamate
CID 53945245
[(2R)-1-hydroxy-4-methylpentan-2-yl] N-tert-butylcarbamate
CID 54532018
(1-hydroxy-4-methoxy-4-methylpentan-2-yl) N-tert-butylcarbamate
CID 87303100
1-hydroxyhexan-2-yl N-tert-butylcarbamate
CID 87467819
2-hydroxyhexyl N-tert-butylcarbamate
CID 87467821
(4-hydroxy-2,4-dimethylpentan-2-yl) N-[4-(1,3-dihydroxypropan-2-yloxycarbonylamino)-2,4-dimethylpentan-2-yl]carbamate
CID 89970012
(4-hydroxy-2,4-dimethylpentan-2-yl) N-[4-(2,3-dihydroxypropoxycarbonylamino)-2,4-dimethylpentan-2-yl]carbamate
CID 89970013
[(2R)-2,3-dihydroxypropyl] N-tert-butylcarbamate
CID 90801381
2-(1-hydroxy-3-methoxypropan-2-yl)oxyethyl N-tert-butylcarbamate
CID 90811651
4-hydroxypentyl N-tert-butylcarbamate
CID 90839711
[(2S)-3-hydroxy-3-methylbutan-2-yl] N-tert-butylcarbamate
CID 90983542
2-(1,3-dihydroxypropan-2-yloxy)ethyl N-tert-butylcarbamate
CID 91060527

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-hydroxy-4-methoxy-4-methylpentan-2-yl] N-tert-butylcarbamate?
The IUPAC name of [(2S)-1-hydroxy-4-methoxy-4-methylpentan-2-yl] N-tert-butylcarbamate (CID 87303099) is [(2S)-1-hydroxy-4-methoxy-4-methylpentan-2-yl] N-tert-butylcarbamate.
What is the SMILES notation for [(2S)-1-hydroxy-4-methoxy-4-methylpentan-2-yl] N-tert-butylcarbamate?
The canonical SMILES for [(2S)-1-hydroxy-4-methoxy-4-methylpentan-2-yl] N-tert-butylcarbamate is COC(C)(C)C[C@@H](CO)OC(=O)NC(C)(C)C.
What is the InChIKey of [(2S)-1-hydroxy-4-methoxy-4-methylpentan-2-yl] N-tert-butylcarbamate?
The InChIKey is FMCOGNVWVHAQQN-VIFPVBQESA-N. The full InChI is InChI=1S/C12H25NO4/c1-11(2,3)13-10(15)17-9(8-14)7-12(4,5)16-6/h9,14H,7-8H2,1-6H3,(H,13,15)/t9-/m0/s1.
What are the key properties of [(2S)-1-hydroxy-4-methoxy-4-methylpentan-2-yl] N-tert-butylcarbamate?
[(2S)-1-hydroxy-4-methoxy-4-methylpentan-2-yl] N-tert-butylcarbamate has a molecular weight of 247.33 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-hydroxy-4-methoxy-4-methylpentan-2-yl] N-tert-butylcarbamate is sourced from PubChem (CID 87303099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).