tert-butyl N-[(1R,4Z,8S)-8-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]cyclooct-4-en-1-yl]carbamate

C23H30N2O4S — CID 101472499

IUPACtert-butyl N-[(1R,4Z,8S)-8-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]cyclooct-4-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC/C=C\CC[C@@H]1C(=O)N1C(=S)OC[C@H]1c1ccccc1
InChIInChI=1S/C23H30N2O4S/c1-23(2,3)29-21(27)24-18-14-10-5-4-9-13-17(18)20(26)25-19(15-28-22(25)30)16-11-7-6-8-12-16/h4-8,11-12,17-19H,9-10,13-15H2,1-3H3,(H,24,27)/b5-4-/t17-,18+,19-/m0/s1
InChIKeyNQEPOUSIRYEJEJ-BSMJBHPZSA-N
MW430.57 g/mol
LogP4.51
Rot. Bonds3

About tert-butyl N-[(1R,4Z,8S)-8-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]cyclooct-4-en-1-yl]carbamate

tert-butyl N-[(1R,4Z,8S)-8-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]cyclooct-4-en-1-yl]carbamate (PubChem CID 101472499) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is tert-butyl N-[(1R,4Z,8S)-8-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]cyclooct-4-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,4Z,8S)-8-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]cyclooct-4-en-1-yl]carbamate
PubChem CID101472499
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC Nametert-butyl N-[(1R,4Z,8S)-8-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]cyclooct-4-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC/C=C\CC[C@@H]1C(=O)N1C(=S)OC[C@H]1c1ccccc1
InChIInChI=1S/C23H30N2O4S/c1-23(2,3)29-21(27)24-18-14-10-5-4-9-13-17(18)20(26)25-19(15-28-22(25)30)16-11-7-6-8-12-16/h4-8,11-12,17-19H,9-10,13-15H2,1-3H3,(H,24,27)/b5-4-/t17-,18+,19-/m0/s1
InChIKeyNQEPOUSIRYEJEJ-BSMJBHPZSA-N
XLogP4.51
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-[(1R,4E,8S)-8-(methylamino)cyclooct-4-en-1-yl]carbamate
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tert-butyl N-[(1S,2R)-2-phenylcyclopropyl]carbamate;carbonic acid
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tert-butyl N-[(3S,4S)-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]carbamate
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tert-butyl N-(8-formylcyclooct-4-en-1-yl)carbamate
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tert-butyl N-[(2S)-1-oxo-1-[(5S)-2-oxo-5-phenylmorpholin-4-yl]propan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,4Z,8S)-8-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]cyclooct-4-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,4Z,8S)-8-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]cyclooct-4-en-1-yl]carbamate (CID 101472499) is tert-butyl N-[(1R,4Z,8S)-8-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]cyclooct-4-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,4Z,8S)-8-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]cyclooct-4-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,4Z,8S)-8-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]cyclooct-4-en-1-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CC/C=C\CC[C@@H]1C(=O)N1C(=S)OC[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl N-[(1R,4Z,8S)-8-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]cyclooct-4-en-1-yl]carbamate?
The InChIKey is NQEPOUSIRYEJEJ-BSMJBHPZSA-N. The full InChI is InChI=1S/C23H30N2O4S/c1-23(2,3)29-21(27)24-18-14-10-5-4-9-13-17(18)20(26)25-19(15-28-22(25)30)16-11-7-6-8-12-16/h4-8,11-12,17-19H,9-10,13-15H2,1-3H3,(H,24,27)/b5-4-/t17-,18+,19-/m0/s1.
What are the key properties of tert-butyl N-[(1R,4Z,8S)-8-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]cyclooct-4-en-1-yl]carbamate?
tert-butyl N-[(1R,4Z,8S)-8-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]cyclooct-4-en-1-yl]carbamate has a molecular weight of 430.57 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,4Z,8S)-8-[(4R)-4-phenyl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]cyclooct-4-en-1-yl]carbamate is sourced from PubChem (CID 101472499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).