tert-butyl N-[(1R,2R)-1-cyclohexa-2,4-dien-1-yl-1,3-dihydroxypropan-2-yl]carbamate

C14H23NO4 — CID 59725119

IUPACtert-butyl N-[(1R,2R)-1-cyclohexa-2,4-dien-1-yl-1,3-dihydroxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CO)[C@H](O)C1C=CC=CC1
InChIInChI=1S/C14H23NO4/c1-14(2,3)19-13(18)15-11(9-16)12(17)10-7-5-4-6-8-10/h4-7,10-12,16-17H,8-9H2,1-3H3,(H,15,18)/t10?,11-,12-/m1/s1
InChIKeySZSCTGZYMBGJHM-PQDIPPBSSA-N
MW269.34 g/mol
LogP1.37
Rot. Bonds4

About tert-butyl N-[(1R,2R)-1-cyclohexa-2,4-dien-1-yl-1,3-dihydroxypropan-2-yl]carbamate

tert-butyl N-[(1R,2R)-1-cyclohexa-2,4-dien-1-yl-1,3-dihydroxypropan-2-yl]carbamate (PubChem CID 59725119) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R)-1-cyclohexa-2,4-dien-1-yl-1,3-dihydroxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R)-1-cyclohexa-2,4-dien-1-yl-1,3-dihydroxypropan-2-yl]carbamate
PubChem CID59725119
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Nametert-butyl N-[(1R,2R)-1-cyclohexa-2,4-dien-1-yl-1,3-dihydroxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CO)[C@H](O)C1C=CC=CC1
InChIInChI=1S/C14H23NO4/c1-14(2,3)19-13(18)15-11(9-16)12(17)10-7-5-4-6-8-10/h4-7,10-12,16-17H,8-9H2,1-3H3,(H,15,18)/t10?,11-,12-/m1/s1
InChIKeySZSCTGZYMBGJHM-PQDIPPBSSA-N
XLogP1.37
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(1R,2R)-1-cyclohexa-2,4-dien-1-yl-1,3-dihydroxypropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2R,3S)-1,3-dihydroxy-4-methylpentan-2-yl]carbamate
CID 14310881
tert-butyl N-(4-fluoro-1-hydroxy-3-methylbutan-2-yl)carbamate
CID 130004044
tert-butyl N-[(2S)-4,4,4-trifluoro-1-hydroxy-3-methylbutan-2-yl]carbamate
CID 87666537
tert-butyl N-[(2S,3S)-4,4,4-trifluoro-1-hydroxy-3-methylbutan-2-yl]carbamate
CID 10978099
tert-butyl N-[(2S)-1-cyclohex-2-en-1-yl-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 102575795
tert-butyl N-[(2R,3S)-1,3-dihydroxydodecan-2-yl]carbamate
CID 138976837
tert-butyl N-(1,3-dihydroxy-1-thiophen-2-ylpropan-2-yl)carbamate
CID 75586810
(3R,4S)-5-hydroxy-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 118054348
tert-butyl N-[(2S)-2,3-dihydroxy-1-(4-methylcyclopent-2-en-1-yl)propyl]carbamate
CID 177424766
(3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 118276545
tert-butyl N-[(3R)-4-hydroxy-3-(methoxycarbonylamino)-2-methylbutyl]carbamate
CID 163638463
tert-butyl N-[1-(5-fluoro-2-pyridinyl)-1,3-dihydroxypropan-2-yl]carbamate
CID 155173285

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R)-1-cyclohexa-2,4-dien-1-yl-1,3-dihydroxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2R)-1-cyclohexa-2,4-dien-1-yl-1,3-dihydroxypropan-2-yl]carbamate (CID 59725119) is tert-butyl N-[(1R,2R)-1-cyclohexa-2,4-dien-1-yl-1,3-dihydroxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R)-1-cyclohexa-2,4-dien-1-yl-1,3-dihydroxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2R)-1-cyclohexa-2,4-dien-1-yl-1,3-dihydroxypropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](CO)[C@H](O)C1C=CC=CC1.
What is the InChIKey of tert-butyl N-[(1R,2R)-1-cyclohexa-2,4-dien-1-yl-1,3-dihydroxypropan-2-yl]carbamate?
The InChIKey is SZSCTGZYMBGJHM-PQDIPPBSSA-N. The full InChI is InChI=1S/C14H23NO4/c1-14(2,3)19-13(18)15-11(9-16)12(17)10-7-5-4-6-8-10/h4-7,10-12,16-17H,8-9H2,1-3H3,(H,15,18)/t10?,11-,12-/m1/s1.
What are the key properties of tert-butyl N-[(1R,2R)-1-cyclohexa-2,4-dien-1-yl-1,3-dihydroxypropan-2-yl]carbamate?
tert-butyl N-[(1R,2R)-1-cyclohexa-2,4-dien-1-yl-1,3-dihydroxypropan-2-yl]carbamate has a molecular weight of 269.34 g/mol, XLogP of 1.37, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R)-1-cyclohexa-2,4-dien-1-yl-1,3-dihydroxypropan-2-yl]carbamate is sourced from PubChem (CID 59725119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).