tert-butyl N-[(2R,3S)-2-(hydroxymethyl)-3-methylpentyl]carbamate

C12H25NO3 — CID 75365792

IUPACtert-butyl N-[(2R,3S)-2-(hydroxymethyl)-3-methylpentyl]carbamate
SMILESCC[C@H](C)[C@@H](CO)CNC(=O)OC(C)(C)C
InChIInChI=1S/C12H25NO3/c1-6-9(2)10(8-14)7-13-11(15)16-12(3,4)5/h9-10,14H,6-8H2,1-5H3,(H,13,15)/t9-,10+/m0/s1
InChIKeyMXVCFABRFLLSSB-VHSXEESVSA-N
MW231.34 g/mol
LogP2.17
Rot. Bonds5

About tert-butyl N-[(2R,3S)-2-(hydroxymethyl)-3-methylpentyl]carbamate

tert-butyl N-[(2R,3S)-2-(hydroxymethyl)-3-methylpentyl]carbamate (PubChem CID 75365792) has the molecular formula C12H25NO3 and a molecular weight of 231.34 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-2-(hydroxymethyl)-3-methylpentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S)-2-(hydroxymethyl)-3-methylpentyl]carbamate
PubChem CID75365792
Molecular FormulaC12H25NO3
Molecular Weight231.34 g/mol
Exact Mass231.18
IUPAC Nametert-butyl N-[(2R,3S)-2-(hydroxymethyl)-3-methylpentyl]carbamate
SMILESCC[C@H](C)[C@@H](CO)CNC(=O)OC(C)(C)C
InChIInChI=1S/C12H25NO3/c1-6-9(2)10(8-14)7-13-11(15)16-12(3,4)5/h9-10,14H,6-8H2,1-5H3,(H,13,15)/t9-,10+/m0/s1
InChIKeyMXVCFABRFLLSSB-VHSXEESVSA-N
XLogP2.17
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(2R)-2-ethyl-3-hydroxypentyl]carbamate
CID 91490208
tert-butyl N-[(2R)-2-amino-3-methylpentyl]carbamate
CID 87428615
tert-butyl N-[2-[[(2S)-1-hydroxybutan-2-yl]amino]propyl]carbamate
CID 103391216
tert-butyl N-[2-(3-methylpentan-2-ylamino)butyl]carbamate
CID 107251188
tert-butyl N-[(2S)-2,3-dihydroxypropyl]carbamate
CID 10241638
tert-butyl N-[(2S)-2-hydroxybutyl]carbamate
CID 58718643
tert-butyl N-[2-[(2,3-dimethylbutylamino)methyl]-3-methylbutyl]carbamate
CID 107442310
tert-butyl N-[(3R)-4-hydroxy-3-(methoxycarbonylamino)-2-methylbutyl]carbamate
CID 163638463
tert-butyl N-[(2R)-2-aminopropyl]carbamate
CID 45072491
tert-butyl N-[(2S)-2-(ethylamino)propyl]carbamate
CID 59438683
(2S,3R)-2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 170324180
tert-butyl N-[2-(2-methylbutylamino)propyl]carbamate
CID 103389833

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S)-2-(hydroxymethyl)-3-methylpentyl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3S)-2-(hydroxymethyl)-3-methylpentyl]carbamate (CID 75365792) is tert-butyl N-[(2R,3S)-2-(hydroxymethyl)-3-methylpentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3S)-2-(hydroxymethyl)-3-methylpentyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3S)-2-(hydroxymethyl)-3-methylpentyl]carbamate is CC[C@H](C)[C@@H](CO)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R,3S)-2-(hydroxymethyl)-3-methylpentyl]carbamate?
The InChIKey is MXVCFABRFLLSSB-VHSXEESVSA-N. The full InChI is InChI=1S/C12H25NO3/c1-6-9(2)10(8-14)7-13-11(15)16-12(3,4)5/h9-10,14H,6-8H2,1-5H3,(H,13,15)/t9-,10+/m0/s1.
What are the key properties of tert-butyl N-[(2R,3S)-2-(hydroxymethyl)-3-methylpentyl]carbamate?
tert-butyl N-[(2R,3S)-2-(hydroxymethyl)-3-methylpentyl]carbamate has a molecular weight of 231.34 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S)-2-(hydroxymethyl)-3-methylpentyl]carbamate is sourced from PubChem (CID 75365792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).