tert-butyl (2S,4S)-4-[(4,4-dimethylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-2-(ethylcarbamoyl)pyrrolidine-1-carboxylate

C25H43N3O5 — CID 66971258

IUPACtert-butyl (2S,4S)-4-[(4,4-dimethylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-2-(ethylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCCNC(=O)[C@@H]1C[C@H](N(C(=O)[C@@H]2CCCO2)C2CCC(C)(C)CC2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H43N3O5/c1-7-26-21(29)19-15-18(16-27(19)23(31)33-24(2,3)4)28(22(30)20-9-8-14-32-20)17-10-12-25(5,6)13-11-17/h17-20H,7-16H2,1-6H3,(H,26,29)/t18-,19-,20-/m0/s1
InChIKeyIGTLIYHBNUKVNL-UFYCRDLUSA-N
MW465.64 g/mol
LogP3.48
Rot. Bonds5

About tert-butyl (2S,4S)-4-[(4,4-dimethylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-2-(ethylcarbamoyl)pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-[(4,4-dimethylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-2-(ethylcarbamoyl)pyrrolidine-1-carboxylate (PubChem CID 66971258) has the molecular formula C25H43N3O5 and a molecular weight of 465.64 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-[(4,4-dimethylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-2-(ethylcarbamoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-[(4,4-dimethylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-2-(ethylcarbamoyl)pyrrolidine-1-carboxylate
PubChem CID66971258
Molecular FormulaC25H43N3O5
Molecular Weight465.64 g/mol
Exact Mass465.32
IUPAC Nametert-butyl (2S,4S)-4-[(4,4-dimethylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-2-(ethylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCCNC(=O)[C@@H]1C[C@H](N(C(=O)[C@@H]2CCCO2)C2CCC(C)(C)CC2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H43N3O5/c1-7-26-21(29)19-15-18(16-27(19)23(31)33-24(2,3)4)28(22(30)20-9-8-14-32-20)17-10-12-25(5,6)13-11-17/h17-20H,7-16H2,1-6H3,(H,26,29)/t18-,19-,20-/m0/s1
InChIKeyIGTLIYHBNUKVNL-UFYCRDLUSA-N
XLogP3.48
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.64
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-[(4,4-dimethylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-2-(ethylcarbamoyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-[(4,4-dimethylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-2-(ethylcarbamoyl)pyrrolidine-1-carboxylate (CID 66971258) is tert-butyl (2S,4S)-4-[(4,4-dimethylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-2-(ethylcarbamoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-[(4,4-dimethylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-2-(ethylcarbamoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-[(4,4-dimethylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-2-(ethylcarbamoyl)pyrrolidine-1-carboxylate is CCNC(=O)[C@@H]1C[C@H](N(C(=O)[C@@H]2CCCO2)C2CCC(C)(C)CC2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4S)-4-[(4,4-dimethylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-2-(ethylcarbamoyl)pyrrolidine-1-carboxylate?
The InChIKey is IGTLIYHBNUKVNL-UFYCRDLUSA-N. The full InChI is InChI=1S/C25H43N3O5/c1-7-26-21(29)19-15-18(16-27(19)23(31)33-24(2,3)4)28(22(30)20-9-8-14-32-20)17-10-12-25(5,6)13-11-17/h17-20H,7-16H2,1-6H3,(H,26,29)/t18-,19-,20-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-[(4,4-dimethylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-2-(ethylcarbamoyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-[(4,4-dimethylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-2-(ethylcarbamoyl)pyrrolidine-1-carboxylate has a molecular weight of 465.64 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-[(4,4-dimethylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-2-(ethylcarbamoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 66971258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).