tert-butyl N-[(2S,3S)-3-hydroxypentan-2-yl]carbamate;ethane;molecular hydrogen

C12H29NO3 — CID 144591557

IUPACtert-butyl N-[(2S,3S)-3-hydroxypentan-2-yl]carbamate;ethane;molecular hydrogen
SMILESCC.CC[C@H](O)[C@H](C)NC(=O)OC(C)(C)C.[H][H]
InChIInChI=1S/C10H21NO3.C2H6.H2/c1-6-8(12)7(2)11-9(13)14-10(3,4)5;1-2;/h7-8,12H,6H2,1-5H3,(H,11,13);1-2H3;1H/t7-,8-;;/m0../s1
InChIKeyKGMSQXBSSODKKN-FOMWZSOGSA-N
MW235.37 g/mol
LogP2.94
Rot. Bonds3

About tert-butyl N-[(2S,3S)-3-hydroxypentan-2-yl]carbamate;ethane;molecular hydrogen

tert-butyl N-[(2S,3S)-3-hydroxypentan-2-yl]carbamate;ethane;molecular hydrogen (PubChem CID 144591557) has the molecular formula C12H29NO3 and a molecular weight of 235.37 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-3-hydroxypentan-2-yl]carbamate;ethane;molecular hydrogen.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-3-hydroxypentan-2-yl]carbamate;ethane;molecular hydrogen
PubChem CID144591557
Molecular FormulaC12H29NO3
Molecular Weight235.37 g/mol
Exact Mass235.21
IUPAC Nametert-butyl N-[(2S,3S)-3-hydroxypentan-2-yl]carbamate;ethane;molecular hydrogen
SMILESCC.CC[C@H](O)[C@H](C)NC(=O)OC(C)(C)C.[H][H]
InChIInChI=1S/C10H21NO3.C2H6.H2/c1-6-8(12)7(2)11-9(13)14-10(3,4)5;1-2;/h7-8,12H,6H2,1-5H3,(H,11,13);1-2H3;1H/t7-,8-;;/m0../s1
InChIKeyKGMSQXBSSODKKN-FOMWZSOGSA-N
XLogP2.94
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl N-(5-bromo-3-methyl-4-oxopentan-2-yl)carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-3-hydroxypentan-2-yl]carbamate;ethane;molecular hydrogen?
The IUPAC name of tert-butyl N-[(2S,3S)-3-hydroxypentan-2-yl]carbamate;ethane;molecular hydrogen (CID 144591557) is tert-butyl N-[(2S,3S)-3-hydroxypentan-2-yl]carbamate;ethane;molecular hydrogen.
What is the SMILES notation for tert-butyl N-[(2S,3S)-3-hydroxypentan-2-yl]carbamate;ethane;molecular hydrogen?
The canonical SMILES for tert-butyl N-[(2S,3S)-3-hydroxypentan-2-yl]carbamate;ethane;molecular hydrogen is CC.CC[C@H](O)[C@H](C)NC(=O)OC(C)(C)C.[H][H].
What is the InChIKey of tert-butyl N-[(2S,3S)-3-hydroxypentan-2-yl]carbamate;ethane;molecular hydrogen?
The InChIKey is KGMSQXBSSODKKN-FOMWZSOGSA-N. The full InChI is InChI=1S/C10H21NO3.C2H6.H2/c1-6-8(12)7(2)11-9(13)14-10(3,4)5;1-2;/h7-8,12H,6H2,1-5H3,(H,11,13);1-2H3;1H/t7-,8-;;/m0../s1.
What are the key properties of tert-butyl N-[(2S,3S)-3-hydroxypentan-2-yl]carbamate;ethane;molecular hydrogen?
tert-butyl N-[(2S,3S)-3-hydroxypentan-2-yl]carbamate;ethane;molecular hydrogen has a molecular weight of 235.37 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-3-hydroxypentan-2-yl]carbamate;ethane;molecular hydrogen is sourced from PubChem (CID 144591557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).