tert-butyl N-[(1S,2S)-1-cyclohexa-2,4-dien-1-yl-1-hydroxypropan-2-yl]-N-methylcarbamate

C15H25NO3 — CID 156583385

IUPACtert-butyl N-[(1S,2S)-1-cyclohexa-2,4-dien-1-yl-1-hydroxypropan-2-yl]-N-methylcarbamate
SMILESC[C@@H]([C@@H](O)C1C=CC=CC1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO3/c1-11(13(17)12-9-7-6-8-10-12)16(5)14(18)19-15(2,3)4/h6-9,11-13,17H,10H2,1-5H3/t11-,12?,13+/m0/s1
InChIKeyPXDMLMZKLQIBTF-IAMFDIQRSA-N
MW267.37 g/mol
LogP2.73
Rot. Bonds3

About tert-butyl N-[(1S,2S)-1-cyclohexa-2,4-dien-1-yl-1-hydroxypropan-2-yl]-N-methylcarbamate

tert-butyl N-[(1S,2S)-1-cyclohexa-2,4-dien-1-yl-1-hydroxypropan-2-yl]-N-methylcarbamate (PubChem CID 156583385) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S)-1-cyclohexa-2,4-dien-1-yl-1-hydroxypropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S)-1-cyclohexa-2,4-dien-1-yl-1-hydroxypropan-2-yl]-N-methylcarbamate
PubChem CID156583385
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Nametert-butyl N-[(1S,2S)-1-cyclohexa-2,4-dien-1-yl-1-hydroxypropan-2-yl]-N-methylcarbamate
SMILESC[C@@H]([C@@H](O)C1C=CC=CC1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO3/c1-11(13(17)12-9-7-6-8-10-12)16(5)14(18)19-15(2,3)4/h6-9,11-13,17H,10H2,1-5H3/t11-,12?,13+/m0/s1
InChIKeyPXDMLMZKLQIBTF-IAMFDIQRSA-N
XLogP2.73
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(1S,2S)-1-cyclohexa-2,4-dien-1-yl-1-hydroxypropan-2-yl]-N-methylcarbamate with MolForge

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Related Compounds

N-Acetyl-pseudoephedrin
CID 129646982
(1S,2S)-1-cyclohexa-2,4-dien-1-yl-2-(dimethylamino)propan-1-ol
CID 129650447
tert-butyl (2R)-2-[(1R)-1-hydroxypropyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 45101556
N-(beta-oxyethyl)-pseudoephedrine
CID 129763055
tert-butyl N-[(2R,3S,4S)-3-hydroxy-4-methyloct-6-en-2-yl]carbamate
CID 56619890
tert-butyl N-[(2S,3R,4R)-3-hydroxy-4-methyloct-6-en-2-yl]carbamate
CID 56623373
tert-butyl N-[(1R,2R)-1-cyclohexa-2,4-dien-1-yl-1,3-dihydroxypropan-2-yl]carbamate
CID 59725119
tert-butyl (3S,4R)-3-cyclohexa-2,4-dien-1-yl-4-hydroxypyrrolidine-1-carboxylate
CID 71047275
(4S,5R)-5-[3-(1-hydroxyethyl)-6-methylcyclohexa-2,4-dien-1-yl]-4-methyl-3-propan-2-yl-1,3-oxazolidin-2-one
CID 137534836
(1S,2R)-1-cyclohexa-2,4-dien-1-yl-2-(dimethylamino)propan-1-ol
CID 140316354
(1R,2S)-1-cyclohexa-2,4-dien-1-yl-2-(dimethylamino)propan-1-ol
CID 140381943
(1S,2S)-1-[(1S)-cyclohexa-2,4-dien-1-yl]-2-(dimethylamino)propan-1-ol
CID 140401695

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S)-1-cyclohexa-2,4-dien-1-yl-1-hydroxypropan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(1S,2S)-1-cyclohexa-2,4-dien-1-yl-1-hydroxypropan-2-yl]-N-methylcarbamate (CID 156583385) is tert-butyl N-[(1S,2S)-1-cyclohexa-2,4-dien-1-yl-1-hydroxypropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S)-1-cyclohexa-2,4-dien-1-yl-1-hydroxypropan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(1S,2S)-1-cyclohexa-2,4-dien-1-yl-1-hydroxypropan-2-yl]-N-methylcarbamate is C[C@@H]([C@@H](O)C1C=CC=CC1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1S,2S)-1-cyclohexa-2,4-dien-1-yl-1-hydroxypropan-2-yl]-N-methylcarbamate?
The InChIKey is PXDMLMZKLQIBTF-IAMFDIQRSA-N. The full InChI is InChI=1S/C15H25NO3/c1-11(13(17)12-9-7-6-8-10-12)16(5)14(18)19-15(2,3)4/h6-9,11-13,17H,10H2,1-5H3/t11-,12?,13+/m0/s1.
What are the key properties of tert-butyl N-[(1S,2S)-1-cyclohexa-2,4-dien-1-yl-1-hydroxypropan-2-yl]-N-methylcarbamate?
tert-butyl N-[(1S,2S)-1-cyclohexa-2,4-dien-1-yl-1-hydroxypropan-2-yl]-N-methylcarbamate has a molecular weight of 267.37 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2S)-1-cyclohexa-2,4-dien-1-yl-1-hydroxypropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 156583385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).