[(2S,4S)-2-methyl-2-(4-propan-2-ylphenyl)-1,3-dioxolan-4-yl]methyl carbamate

C15H21NO4 — CID 21128707

IUPAC[(2S,4S)-2-methyl-2-(4-propan-2-ylphenyl)-1,3-dioxolan-4-yl]methyl carbamate
SMILESCC(C)c1ccc([C@@]2(C)OC[C@@H](COC(N)=O)O2)cc1
InChIInChI=1S/C15H21NO4/c1-10(2)11-4-6-12(7-5-11)15(3)19-9-13(20-15)8-18-14(16)17/h4-7,10,13H,8-9H2,1-3H3,(H2,16,17)/t13-,15+/m1/s1
InChIKeyNMQGCABSLXZZCE-HIFRSBDPSA-N
MW279.34 g/mol
LogP2.49
Rot. Bonds4

About [(2S,4S)-2-methyl-2-(4-propan-2-ylphenyl)-1,3-dioxolan-4-yl]methyl carbamate

[(2S,4S)-2-methyl-2-(4-propan-2-ylphenyl)-1,3-dioxolan-4-yl]methyl carbamate (PubChem CID 21128707) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is [(2S,4S)-2-methyl-2-(4-propan-2-ylphenyl)-1,3-dioxolan-4-yl]methyl carbamate.

Molecular Properties

Compound Name[(2S,4S)-2-methyl-2-(4-propan-2-ylphenyl)-1,3-dioxolan-4-yl]methyl carbamate
PubChem CID21128707
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name[(2S,4S)-2-methyl-2-(4-propan-2-ylphenyl)-1,3-dioxolan-4-yl]methyl carbamate
SMILESCC(C)c1ccc([C@@]2(C)OC[C@@H](COC(N)=O)O2)cc1
InChIInChI=1S/C15H21NO4/c1-10(2)11-4-6-12(7-5-11)15(3)19-9-13(20-15)8-18-14(16)17/h4-7,10,13H,8-9H2,1-3H3,(H2,16,17)/t13-,15+/m1/s1
InChIKeyNMQGCABSLXZZCE-HIFRSBDPSA-N
XLogP2.49
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-2-methyl-2-(4-propan-2-ylphenyl)-1,3-dioxolan-4-yl]methyl carbamate?
The IUPAC name of [(2S,4S)-2-methyl-2-(4-propan-2-ylphenyl)-1,3-dioxolan-4-yl]methyl carbamate (CID 21128707) is [(2S,4S)-2-methyl-2-(4-propan-2-ylphenyl)-1,3-dioxolan-4-yl]methyl carbamate.
What is the SMILES notation for [(2S,4S)-2-methyl-2-(4-propan-2-ylphenyl)-1,3-dioxolan-4-yl]methyl carbamate?
The canonical SMILES for [(2S,4S)-2-methyl-2-(4-propan-2-ylphenyl)-1,3-dioxolan-4-yl]methyl carbamate is CC(C)c1ccc([C@@]2(C)OC[C@@H](COC(N)=O)O2)cc1.
What is the InChIKey of [(2S,4S)-2-methyl-2-(4-propan-2-ylphenyl)-1,3-dioxolan-4-yl]methyl carbamate?
The InChIKey is NMQGCABSLXZZCE-HIFRSBDPSA-N. The full InChI is InChI=1S/C15H21NO4/c1-10(2)11-4-6-12(7-5-11)15(3)19-9-13(20-15)8-18-14(16)17/h4-7,10,13H,8-9H2,1-3H3,(H2,16,17)/t13-,15+/m1/s1.
What are the key properties of [(2S,4S)-2-methyl-2-(4-propan-2-ylphenyl)-1,3-dioxolan-4-yl]methyl carbamate?
[(2S,4S)-2-methyl-2-(4-propan-2-ylphenyl)-1,3-dioxolan-4-yl]methyl carbamate has a molecular weight of 279.34 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-2-methyl-2-(4-propan-2-ylphenyl)-1,3-dioxolan-4-yl]methyl carbamate is sourced from PubChem (CID 21128707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).