methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

About methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58545570) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name	methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID	58545570
Molecular Formula	C16H22N4O3
Molecular Weight	318.38 g/mol
Exact Mass	318.17
IUPAC Name	methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILES	C#Cc1cnc([C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]1
InChI	InChI=1S/C16H22N4O3/c1-5-11-9-17-14(18-11)12-7-6-8-20(12)15(21)13(10(2)3)19-16(22)23-4/h1,9-10,12-13H,6-8H2,2-4H3,(H,17,18)(H,19,22)/t12-,13-/m0/s1
InChIKey	NIIVIQPQFFPQAW-STQMWFEESA-N
XLogP	1.44
TPSA	87.32 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	23
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	318.38
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58545570) is methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C#Cc1cnc([C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]1.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is NIIVIQPQFFPQAW-STQMWFEESA-N. The full InChI is InChI=1S/C16H22N4O3/c1-5-11-9-17-14(18-11)12-7-6-8-20(12)15(21)13(10(2)3)19-16(22)23-4/h1,9-10,12-13H,6-8H2,2-4H3,(H,17,18)(H,19,22)/t12-,13-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 318.38 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58545570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).