tert-butyl N-(3,3-dideuteriooctan-4-yl)carbamate

C13H27NO2 — CID 175838428

IUPACtert-butyl N-(3,3-dideuteriooctan-4-yl)carbamate
SMILES[2H]C([2H])(CC)C(CCCC)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H27NO2/c1-6-8-10-11(9-7-2)14-12(15)16-13(3,4)5/h11H,6-10H2,1-5H3,(H,14,15)/i9D2
InChIKeyFQQOOONJTGTVSK-KNXIQCGSSA-N
MW231.38 g/mol
LogP3.87
Rot. Bonds6

About tert-butyl N-(3,3-dideuteriooctan-4-yl)carbamate

tert-butyl N-(3,3-dideuteriooctan-4-yl)carbamate (PubChem CID 175838428) has the molecular formula C13H27NO2 and a molecular weight of 231.38 g/mol. Its IUPAC name is tert-butyl N-(3,3-dideuteriooctan-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3,3-dideuteriooctan-4-yl)carbamate
PubChem CID175838428
Molecular FormulaC13H27NO2
Molecular Weight231.38 g/mol
Exact Mass231.22
IUPAC Nametert-butyl N-(3,3-dideuteriooctan-4-yl)carbamate
SMILES[2H]C([2H])(CC)C(CCCC)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H27NO2/c1-6-8-10-11(9-7-2)14-12(15)16-13(3,4)5/h11H,6-10H2,1-5H3,(H,14,15)/i9D2
InChIKeyFQQOOONJTGTVSK-KNXIQCGSSA-N
XLogP3.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.38
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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tert-butyl N-[4-(heptan-3-ylamino)butan-2-yl]carbamate
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tert-butyl N-[(2R)-heptan-2-yl]carbamate
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tert-butyl N-[(2S,3S)-2-hydroxyheptan-3-yl]carbamate
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tert-butyl N-(1-iodopentan-2-yl)carbamate
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3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3,3-dideuteriooctan-4-yl)carbamate?
The IUPAC name of tert-butyl N-(3,3-dideuteriooctan-4-yl)carbamate (CID 175838428) is tert-butyl N-(3,3-dideuteriooctan-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-(3,3-dideuteriooctan-4-yl)carbamate?
The canonical SMILES for tert-butyl N-(3,3-dideuteriooctan-4-yl)carbamate is [2H]C([2H])(CC)C(CCCC)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(3,3-dideuteriooctan-4-yl)carbamate?
The InChIKey is FQQOOONJTGTVSK-KNXIQCGSSA-N. The full InChI is InChI=1S/C13H27NO2/c1-6-8-10-11(9-7-2)14-12(15)16-13(3,4)5/h11H,6-10H2,1-5H3,(H,14,15)/i9D2.
What are the key properties of tert-butyl N-(3,3-dideuteriooctan-4-yl)carbamate?
tert-butyl N-(3,3-dideuteriooctan-4-yl)carbamate has a molecular weight of 231.38 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3,3-dideuteriooctan-4-yl)carbamate is sourced from PubChem (CID 175838428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).