tert-butyl N-[(2S)-1-[(2S,4R)-2-carbamoyl-3,4-dimethylpyrrolidin-1-yl]-1-oxooct-7-en-2-yl]carbamate

C20H35N3O4 — CID 66828758

IUPACtert-butyl N-[(2S)-1-[(2S,4R)-2-carbamoyl-3,4-dimethylpyrrolidin-1-yl]-1-oxooct-7-en-2-yl]carbamate
SMILESC=CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](C)C(C)[C@H]1C(N)=O
InChIInChI=1S/C20H35N3O4/c1-7-8-9-10-11-15(22-19(26)27-20(4,5)6)18(25)23-12-13(2)14(3)16(23)17(21)24/h7,13-16H,1,8-12H2,2-6H3,(H2,21,24)(H,22,26)/t13-,14?,15-,16-/m0/s1
InChIKeyJJIFSSLKYOISPR-PBBYBOOSSA-N
MW381.52 g/mol
LogP2.59
Rot. Bonds8

About tert-butyl N-[(2S)-1-[(2S,4R)-2-carbamoyl-3,4-dimethylpyrrolidin-1-yl]-1-oxooct-7-en-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S,4R)-2-carbamoyl-3,4-dimethylpyrrolidin-1-yl]-1-oxooct-7-en-2-yl]carbamate (PubChem CID 66828758) has the molecular formula C20H35N3O4 and a molecular weight of 381.52 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,4R)-2-carbamoyl-3,4-dimethylpyrrolidin-1-yl]-1-oxooct-7-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(2S,4R)-2-carbamoyl-3,4-dimethylpyrrolidin-1-yl]-1-oxooct-7-en-2-yl]carbamate
PubChem CID66828758
Molecular FormulaC20H35N3O4
Molecular Weight381.52 g/mol
Exact Mass381.26
IUPAC Nametert-butyl N-[(2S)-1-[(2S,4R)-2-carbamoyl-3,4-dimethylpyrrolidin-1-yl]-1-oxooct-7-en-2-yl]carbamate
SMILESC=CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](C)C(C)[C@H]1C(N)=O
InChIInChI=1S/C20H35N3O4/c1-7-8-9-10-11-15(22-19(26)27-20(4,5)6)18(25)23-12-13(2)14(3)16(23)17(21)24/h7,13-16H,1,8-12H2,2-6H3,(H2,21,24)(H,22,26)/t13-,14?,15-,16-/m0/s1
InChIKeyJJIFSSLKYOISPR-PBBYBOOSSA-N
XLogP2.59
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-carbamoyl-3,4-dimethylpyrrolidin-1-yl]-1-oxooct-7-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-carbamoyl-3,4-dimethylpyrrolidin-1-yl]-1-oxooct-7-en-2-yl]carbamate (CID 66828758) is tert-butyl N-[(2S)-1-[(2S,4R)-2-carbamoyl-3,4-dimethylpyrrolidin-1-yl]-1-oxooct-7-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S,4R)-2-carbamoyl-3,4-dimethylpyrrolidin-1-yl]-1-oxooct-7-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(2S,4R)-2-carbamoyl-3,4-dimethylpyrrolidin-1-yl]-1-oxooct-7-en-2-yl]carbamate is C=CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](C)C(C)[C@H]1C(N)=O.
What is the InChIKey of tert-butyl N-[(2S)-1-[(2S,4R)-2-carbamoyl-3,4-dimethylpyrrolidin-1-yl]-1-oxooct-7-en-2-yl]carbamate?
The InChIKey is JJIFSSLKYOISPR-PBBYBOOSSA-N. The full InChI is InChI=1S/C20H35N3O4/c1-7-8-9-10-11-15(22-19(26)27-20(4,5)6)18(25)23-12-13(2)14(3)16(23)17(21)24/h7,13-16H,1,8-12H2,2-6H3,(H2,21,24)(H,22,26)/t13-,14?,15-,16-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2S,4R)-2-carbamoyl-3,4-dimethylpyrrolidin-1-yl]-1-oxooct-7-en-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(2S,4R)-2-carbamoyl-3,4-dimethylpyrrolidin-1-yl]-1-oxooct-7-en-2-yl]carbamate has a molecular weight of 381.52 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(2S,4R)-2-carbamoyl-3,4-dimethylpyrrolidin-1-yl]-1-oxooct-7-en-2-yl]carbamate is sourced from PubChem (CID 66828758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).