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

C14H23NO3 — CID 101243510

IUPACtert-butyl N-[(2S)-1-cyclohexa-1,4-dien-1-yl-3-hydroxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CO)CC1=CCC=CC1
InChIInChI=1S/C14H23NO3/c1-14(2,3)18-13(17)15-12(10-16)9-11-7-5-4-6-8-11/h4-5,8,12,16H,6-7,9-10H2,1-3H3,(H,15,17)/t12-/m0/s1
InChIKeyANWMYYZBMIQAHA-LBPRGKRZSA-N
MW253.34 g/mol
LogP2.54
Rot. Bonds4

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

tert-butyl N-[(2S)-1-cyclohexa-1,4-dien-1-yl-3-hydroxypropan-2-yl]carbamate (PubChem CID 101243510) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-cyclohexa-1,4-dien-1-yl-3-hydroxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-cyclohexa-1,4-dien-1-yl-3-hydroxypropan-2-yl]carbamate
PubChem CID101243510
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nametert-butyl N-[(2S)-1-cyclohexa-1,4-dien-1-yl-3-hydroxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CO)CC1=CCC=CC1
InChIInChI=1S/C14H23NO3/c1-14(2,3)18-13(17)15-12(10-16)9-11-7-5-4-6-8-11/h4-5,8,12,16H,6-7,9-10H2,1-3H3,(H,15,17)/t12-/m0/s1
InChIKeyANWMYYZBMIQAHA-LBPRGKRZSA-N
XLogP2.54
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-cyclohexa-1,4-dien-1-yl-3-hydroxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-cyclohexa-1,4-dien-1-yl-3-hydroxypropan-2-yl]carbamate (CID 101243510) is tert-butyl N-[(2S)-1-cyclohexa-1,4-dien-1-yl-3-hydroxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-cyclohexa-1,4-dien-1-yl-3-hydroxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-cyclohexa-1,4-dien-1-yl-3-hydroxypropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](CO)CC1=CCC=CC1.
What is the InChIKey of tert-butyl N-[(2S)-1-cyclohexa-1,4-dien-1-yl-3-hydroxypropan-2-yl]carbamate?
The InChIKey is ANWMYYZBMIQAHA-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H23NO3/c1-14(2,3)18-13(17)15-12(10-16)9-11-7-5-4-6-8-11/h4-5,8,12,16H,6-7,9-10H2,1-3H3,(H,15,17)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-cyclohexa-1,4-dien-1-yl-3-hydroxypropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-cyclohexa-1,4-dien-1-yl-3-hydroxypropan-2-yl]carbamate has a molecular weight of 253.34 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-cyclohexa-1,4-dien-1-yl-3-hydroxypropan-2-yl]carbamate is sourced from PubChem (CID 101243510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).