tert-butyl N-[(1R,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclohex-3-en-1-yl]carbamate

C16H26N2O5 — CID 11500796

IUPACtert-butyl N-[(1R,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclohex-3-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC=CC(=O)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H26N2O5/c1-15(2,3)22-13(20)17-10-8-7-9-11(19)12(10)18-14(21)23-16(4,5)6/h7,9-10,12H,8H2,1-6H3,(H,17,20)(H,18,21)/t10-,12+/m0/s1
InChIKeyUASYFLZSGCTQLB-CMPLNLGQSA-N
MW326.39 g/mol
LogP2.30
Rot. Bonds2

About tert-butyl N-[(1R,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclohex-3-en-1-yl]carbamate

tert-butyl N-[(1R,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclohex-3-en-1-yl]carbamate (PubChem CID 11500796) has the molecular formula C16H26N2O5 and a molecular weight of 326.39 g/mol. Its IUPAC name is tert-butyl N-[(1R,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclohex-3-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclohex-3-en-1-yl]carbamate
PubChem CID11500796
Molecular FormulaC16H26N2O5
Molecular Weight326.39 g/mol
Exact Mass326.18
IUPAC Nametert-butyl N-[(1R,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclohex-3-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC=CC(=O)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H26N2O5/c1-15(2,3)22-13(20)17-10-8-7-9-11(19)12(10)18-14(21)23-16(4,5)6/h7,9-10,12H,8H2,1-6H3,(H,17,20)(H,18,21)/t10-,12+/m0/s1
InChIKeyUASYFLZSGCTQLB-CMPLNLGQSA-N
XLogP2.30
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclohex-3-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclohex-3-en-1-yl]carbamate (CID 11500796) is tert-butyl N-[(1R,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclohex-3-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclohex-3-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclohex-3-en-1-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CC=CC(=O)[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1R,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclohex-3-en-1-yl]carbamate?
The InChIKey is UASYFLZSGCTQLB-CMPLNLGQSA-N. The full InChI is InChI=1S/C16H26N2O5/c1-15(2,3)22-13(20)17-10-8-7-9-11(19)12(10)18-14(21)23-16(4,5)6/h7,9-10,12H,8H2,1-6H3,(H,17,20)(H,18,21)/t10-,12+/m0/s1.
What are the key properties of tert-butyl N-[(1R,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclohex-3-en-1-yl]carbamate?
tert-butyl N-[(1R,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclohex-3-en-1-yl]carbamate has a molecular weight of 326.39 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclohex-3-en-1-yl]carbamate is sourced from PubChem (CID 11500796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).