methyl N-[(2S,3S)-1-cyclohepta-1,3,6-trien-1-yl-3-hydroxybutan-2-yl]carbamate

C13H19NO3 — CID 176935500

IUPACmethyl N-[(2S,3S)-1-cyclohepta-1,3,6-trien-1-yl-3-hydroxybutan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](CC1=CC=CCC=C1)[C@H](C)O
InChIInChI=1S/C13H19NO3/c1-10(15)12(14-13(16)17-2)9-11-7-5-3-4-6-8-11/h3,5-8,10,12,15H,4,9H2,1-2H3,(H,14,16)/t10-,12-/m0/s1
InChIKeyKGUOFAFOPUVJFW-JQWIXIFHSA-N
MW237.30 g/mol
LogP1.92
Rot. Bonds4

About methyl N-[(2S,3S)-1-cyclohepta-1,3,6-trien-1-yl-3-hydroxybutan-2-yl]carbamate

methyl N-[(2S,3S)-1-cyclohepta-1,3,6-trien-1-yl-3-hydroxybutan-2-yl]carbamate (PubChem CID 176935500) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is methyl N-[(2S,3S)-1-cyclohepta-1,3,6-trien-1-yl-3-hydroxybutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S,3S)-1-cyclohepta-1,3,6-trien-1-yl-3-hydroxybutan-2-yl]carbamate
PubChem CID176935500
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Namemethyl N-[(2S,3S)-1-cyclohepta-1,3,6-trien-1-yl-3-hydroxybutan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](CC1=CC=CCC=C1)[C@H](C)O
InChIInChI=1S/C13H19NO3/c1-10(15)12(14-13(16)17-2)9-11-7-5-3-4-6-8-11/h3,5-8,10,12,15H,4,9H2,1-2H3,(H,14,16)/t10-,12-/m0/s1
InChIKeyKGUOFAFOPUVJFW-JQWIXIFHSA-N
XLogP1.92
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3S)-1-cyclohepta-1,3,6-trien-1-yl-3-hydroxybutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S,3S)-1-cyclohepta-1,3,6-trien-1-yl-3-hydroxybutan-2-yl]carbamate (CID 176935500) is methyl N-[(2S,3S)-1-cyclohepta-1,3,6-trien-1-yl-3-hydroxybutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S,3S)-1-cyclohepta-1,3,6-trien-1-yl-3-hydroxybutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S,3S)-1-cyclohepta-1,3,6-trien-1-yl-3-hydroxybutan-2-yl]carbamate is COC(=O)N[C@@H](CC1=CC=CCC=C1)[C@H](C)O.
What is the InChIKey of methyl N-[(2S,3S)-1-cyclohepta-1,3,6-trien-1-yl-3-hydroxybutan-2-yl]carbamate?
The InChIKey is KGUOFAFOPUVJFW-JQWIXIFHSA-N. The full InChI is InChI=1S/C13H19NO3/c1-10(15)12(14-13(16)17-2)9-11-7-5-3-4-6-8-11/h3,5-8,10,12,15H,4,9H2,1-2H3,(H,14,16)/t10-,12-/m0/s1.
What are the key properties of methyl N-[(2S,3S)-1-cyclohepta-1,3,6-trien-1-yl-3-hydroxybutan-2-yl]carbamate?
methyl N-[(2S,3S)-1-cyclohepta-1,3,6-trien-1-yl-3-hydroxybutan-2-yl]carbamate has a molecular weight of 237.30 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S,3S)-1-cyclohepta-1,3,6-trien-1-yl-3-hydroxybutan-2-yl]carbamate is sourced from PubChem (CID 176935500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).