tert-butyl N-[(1R,7S,8S)-7-methyl-2-oxo-8-phenylcyclononyl]carbamate

C21H31NO3 — CID 163974164

IUPACtert-butyl N-[(1R,7S,8S)-7-methyl-2-oxo-8-phenylcyclononyl]carbamate
SMILESC[C@H]1CCCCC(=O)[C@H](NC(=O)OC(C)(C)C)C[C@@H]1c1ccccc1
InChIInChI=1S/C21H31NO3/c1-15-10-8-9-13-19(23)18(22-20(24)25-21(2,3)4)14-17(15)16-11-6-5-7-12-16/h5-7,11-12,15,17-18H,8-10,13-14H2,1-4H3,(H,22,24)/t15-,17-,18+/m0/s1
InChIKeySSPNBVRHGSCCPJ-RYQLBKOJSA-N
MW345.48 g/mol
LogP4.83
Rot. Bonds2

About tert-butyl N-[(1R,7S,8S)-7-methyl-2-oxo-8-phenylcyclononyl]carbamate

tert-butyl N-[(1R,7S,8S)-7-methyl-2-oxo-8-phenylcyclononyl]carbamate (PubChem CID 163974164) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is tert-butyl N-[(1R,7S,8S)-7-methyl-2-oxo-8-phenylcyclononyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,7S,8S)-7-methyl-2-oxo-8-phenylcyclononyl]carbamate
PubChem CID163974164
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Nametert-butyl N-[(1R,7S,8S)-7-methyl-2-oxo-8-phenylcyclononyl]carbamate
SMILESC[C@H]1CCCCC(=O)[C@H](NC(=O)OC(C)(C)C)C[C@@H]1c1ccccc1
InChIInChI=1S/C21H31NO3/c1-15-10-8-9-13-19(23)18(22-20(24)25-21(2,3)4)14-17(15)16-11-6-5-7-12-16/h5-7,11-12,15,17-18H,8-10,13-14H2,1-4H3,(H,22,24)/t15-,17-,18+/m0/s1
InChIKeySSPNBVRHGSCCPJ-RYQLBKOJSA-N
XLogP4.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,7S,8S)-7-methyl-2-oxo-8-phenylcyclononyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,7S,8S)-7-methyl-2-oxo-8-phenylcyclononyl]carbamate (CID 163974164) is tert-butyl N-[(1R,7S,8S)-7-methyl-2-oxo-8-phenylcyclononyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,7S,8S)-7-methyl-2-oxo-8-phenylcyclononyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,7S,8S)-7-methyl-2-oxo-8-phenylcyclononyl]carbamate is C[C@H]1CCCCC(=O)[C@H](NC(=O)OC(C)(C)C)C[C@@H]1c1ccccc1.
What is the InChIKey of tert-butyl N-[(1R,7S,8S)-7-methyl-2-oxo-8-phenylcyclononyl]carbamate?
The InChIKey is SSPNBVRHGSCCPJ-RYQLBKOJSA-N. The full InChI is InChI=1S/C21H31NO3/c1-15-10-8-9-13-19(23)18(22-20(24)25-21(2,3)4)14-17(15)16-11-6-5-7-12-16/h5-7,11-12,15,17-18H,8-10,13-14H2,1-4H3,(H,22,24)/t15-,17-,18+/m0/s1.
What are the key properties of tert-butyl N-[(1R,7S,8S)-7-methyl-2-oxo-8-phenylcyclononyl]carbamate?
tert-butyl N-[(1R,7S,8S)-7-methyl-2-oxo-8-phenylcyclononyl]carbamate has a molecular weight of 345.48 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,7S,8S)-7-methyl-2-oxo-8-phenylcyclononyl]carbamate is sourced from PubChem (CID 163974164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).