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

C11H21NO4 — CID 134892775

IUPACtert-butyl N-[(2S)-1-(1,3-dioxolan-2-yl)propan-2-yl]carbamate
SMILESC[C@@H](CC1OCCO1)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO4/c1-8(7-9-14-5-6-15-9)12-10(13)16-11(2,3)4/h8-9H,5-7H2,1-4H3,(H,12,13)/t8-/m0/s1
InChIKeyZQTHCCAAUCBTJX-QMMMGPOBSA-N
MW231.29 g/mol
LogP1.66
Rot. Bonds3

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

tert-butyl N-[(2S)-1-(1,3-dioxolan-2-yl)propan-2-yl]carbamate (PubChem CID 134892775) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(1,3-dioxolan-2-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(1,3-dioxolan-2-yl)propan-2-yl]carbamate
PubChem CID134892775
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Nametert-butyl N-[(2S)-1-(1,3-dioxolan-2-yl)propan-2-yl]carbamate
SMILESC[C@@H](CC1OCCO1)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO4/c1-8(7-9-14-5-6-15-9)12-10(13)16-11(2,3)4/h8-9H,5-7H2,1-4H3,(H,12,13)/t8-/m0/s1
InChIKeyZQTHCCAAUCBTJX-QMMMGPOBSA-N
XLogP1.66
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(1,3-dioxolan-2-yl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(1,3-dioxolan-2-yl)propan-2-yl]carbamate (CID 134892775) is tert-butyl N-[(2S)-1-(1,3-dioxolan-2-yl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(1,3-dioxolan-2-yl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(1,3-dioxolan-2-yl)propan-2-yl]carbamate is C[C@@H](CC1OCCO1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-(1,3-dioxolan-2-yl)propan-2-yl]carbamate?
The InChIKey is ZQTHCCAAUCBTJX-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H21NO4/c1-8(7-9-14-5-6-15-9)12-10(13)16-11(2,3)4/h8-9H,5-7H2,1-4H3,(H,12,13)/t8-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(1,3-dioxolan-2-yl)propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(1,3-dioxolan-2-yl)propan-2-yl]carbamate has a molecular weight of 231.29 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(1,3-dioxolan-2-yl)propan-2-yl]carbamate is sourced from PubChem (CID 134892775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).