tert-butyl (2S)-2-[(2S)-2-methoxy-2-methylpentyl]-5-oxo-2H-pyrrole-1-carboxylate

C16H27NO4 — CID 163755756

IUPACtert-butyl (2S)-2-[(2S)-2-methoxy-2-methylpentyl]-5-oxo-2H-pyrrole-1-carboxylate
SMILESCCC[C@@](C)(C[C@H]1C=CC(=O)N1C(=O)OC(C)(C)C)OC
InChIInChI=1S/C16H27NO4/c1-7-10-16(5,20-6)11-12-8-9-13(18)17(12)14(19)21-15(2,3)4/h8-9,12H,7,10-11H2,1-6H3/t12-,16+/m1/s1
InChIKeyLTWWMKQDDDDNPV-WBMJQRKESA-N
MW297.40 g/mol
LogP3.28
Rot. Bonds5

About tert-butyl (2S)-2-[(2S)-2-methoxy-2-methylpentyl]-5-oxo-2H-pyrrole-1-carboxylate

tert-butyl (2S)-2-[(2S)-2-methoxy-2-methylpentyl]-5-oxo-2H-pyrrole-1-carboxylate (PubChem CID 163755756) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2S)-2-methoxy-2-methylpentyl]-5-oxo-2H-pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2S)-2-methoxy-2-methylpentyl]-5-oxo-2H-pyrrole-1-carboxylate
PubChem CID163755756
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Nametert-butyl (2S)-2-[(2S)-2-methoxy-2-methylpentyl]-5-oxo-2H-pyrrole-1-carboxylate
SMILESCCC[C@@](C)(C[C@H]1C=CC(=O)N1C(=O)OC(C)(C)C)OC
InChIInChI=1S/C16H27NO4/c1-7-10-16(5,20-6)11-12-8-9-13(18)17(12)14(19)21-15(2,3)4/h8-9,12H,7,10-11H2,1-6H3/t12-,16+/m1/s1
InChIKeyLTWWMKQDDDDNPV-WBMJQRKESA-N
XLogP3.28
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S)-2-[(2S)-2-methoxy-2-methylpentyl]-5-oxo-2H-pyrrole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2S)-2-methoxy-2-methylpentyl]-5-oxo-2H-pyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(2S)-2-methoxy-2-methylpentyl]-5-oxo-2H-pyrrole-1-carboxylate (CID 163755756) is tert-butyl (2S)-2-[(2S)-2-methoxy-2-methylpentyl]-5-oxo-2H-pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(2S)-2-methoxy-2-methylpentyl]-5-oxo-2H-pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(2S)-2-methoxy-2-methylpentyl]-5-oxo-2H-pyrrole-1-carboxylate is CCC[C@@](C)(C[C@H]1C=CC(=O)N1C(=O)OC(C)(C)C)OC.
What is the InChIKey of tert-butyl (2S)-2-[(2S)-2-methoxy-2-methylpentyl]-5-oxo-2H-pyrrole-1-carboxylate?
The InChIKey is LTWWMKQDDDDNPV-WBMJQRKESA-N. The full InChI is InChI=1S/C16H27NO4/c1-7-10-16(5,20-6)11-12-8-9-13(18)17(12)14(19)21-15(2,3)4/h8-9,12H,7,10-11H2,1-6H3/t12-,16+/m1/s1.
What are the key properties of tert-butyl (2S)-2-[(2S)-2-methoxy-2-methylpentyl]-5-oxo-2H-pyrrole-1-carboxylate?
tert-butyl (2S)-2-[(2S)-2-methoxy-2-methylpentyl]-5-oxo-2H-pyrrole-1-carboxylate has a molecular weight of 297.40 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2S)-2-methoxy-2-methylpentyl]-5-oxo-2H-pyrrole-1-carboxylate is sourced from PubChem (CID 163755756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).