tert-butyl N-[(2S)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]carbamate

C13H25NO4 — CID 95396445

IUPACtert-butyl N-[(2S)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]carbamate
SMILESC[C@H](CNC(=O)OC(C)(C)C)CC1(C)OCCO1
InChIInChI=1S/C13H25NO4/c1-10(8-13(5)16-6-7-17-13)9-14-11(15)18-12(2,3)4/h10H,6-9H2,1-5H3,(H,14,15)/t10-/m0/s1
InChIKeyCJBYHRBNEZYZIL-JTQLQIEISA-N
MW259.35 g/mol
LogP2.30
Rot. Bonds4

About tert-butyl N-[(2S)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]carbamate

tert-butyl N-[(2S)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]carbamate (PubChem CID 95396445) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]carbamate
PubChem CID95396445
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Nametert-butyl N-[(2S)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]carbamate
SMILESC[C@H](CNC(=O)OC(C)(C)C)CC1(C)OCCO1
InChIInChI=1S/C13H25NO4/c1-10(8-13(5)16-6-7-17-13)9-14-11(15)18-12(2,3)4/h10H,6-9H2,1-5H3,(H,14,15)/t10-/m0/s1
InChIKeyCJBYHRBNEZYZIL-JTQLQIEISA-N
XLogP2.30
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 145516825
CID 145516825
CID 171809300
CID 171809300
CID 175397493
CID 175397493
CID 175397495
CID 175397495
CID 11769962
CID 11769962
CID 54594991
CID 54594991
CID 60340338
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CID 60340701
CID 60340701

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]carbamate (CID 95396445) is tert-butyl N-[(2S)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]carbamate is C[C@H](CNC(=O)OC(C)(C)C)CC1(C)OCCO1.
What is the InChIKey of tert-butyl N-[(2S)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]carbamate?
The InChIKey is CJBYHRBNEZYZIL-JTQLQIEISA-N. The full InChI is InChI=1S/C13H25NO4/c1-10(8-13(5)16-6-7-17-13)9-14-11(15)18-12(2,3)4/h10H,6-9H2,1-5H3,(H,14,15)/t10-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]carbamate?
tert-butyl N-[(2S)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]carbamate has a molecular weight of 259.35 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]carbamate is sourced from PubChem (CID 95396445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).