tert-butyl N-[5-[(2R)-1-carbamoyl-2-methylpyrrolidin-1-ium-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]carbamate

C16H25N4O4S+ — CID 91541074

IUPACtert-butyl N-[5-[(2R)-1-carbamoyl-2-methylpyrrolidin-1-ium-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]carbamate
SMILESCc1nc(NC(=O)OC(C)(C)C)sc1C(=O)[N+]1(C(N)=O)CCC[C@H]1C
InChIInChI=1S/C16H24N4O4S/c1-9-7-6-8-20(9,13(17)22)12(21)11-10(2)18-14(25-11)19-15(23)24-16(3,4)5/h9H,6-8H2,1-5H3,(H2-,17,18,19,21,22,23)/p+1/t9-,20?/m1/s1
InChIKeyFUIMIUYTZLYRJM-VCLORWJBSA-O
MW369.47 g/mol
LogP3.02
Rot. Bonds2

About tert-butyl N-[5-[(2R)-1-carbamoyl-2-methylpyrrolidin-1-ium-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]carbamate

tert-butyl N-[5-[(2R)-1-carbamoyl-2-methylpyrrolidin-1-ium-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]carbamate (PubChem CID 91541074) has the molecular formula C16H25N4O4S+ and a molecular weight of 369.47 g/mol. Its IUPAC name is tert-butyl N-[5-[(2R)-1-carbamoyl-2-methylpyrrolidin-1-ium-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(2R)-1-carbamoyl-2-methylpyrrolidin-1-ium-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]carbamate
PubChem CID91541074
Molecular FormulaC16H25N4O4S+
Molecular Weight369.47 g/mol
Exact Mass369.16
IUPAC Nametert-butyl N-[5-[(2R)-1-carbamoyl-2-methylpyrrolidin-1-ium-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]carbamate
SMILESCc1nc(NC(=O)OC(C)(C)C)sc1C(=O)[N+]1(C(N)=O)CCC[C@H]1C
InChIInChI=1S/C16H24N4O4S/c1-9-7-6-8-20(9,13(17)22)12(21)11-10(2)18-14(25-11)19-15(23)24-16(3,4)5/h9H,6-8H2,1-5H3,(H2-,17,18,19,21,22,23)/p+1/t9-,20?/m1/s1
InChIKeyFUIMIUYTZLYRJM-VCLORWJBSA-O
XLogP3.02
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(2R)-1-carbamoyl-2-methylpyrrolidin-1-ium-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[(2R)-1-carbamoyl-2-methylpyrrolidin-1-ium-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]carbamate (CID 91541074) is tert-butyl N-[5-[(2R)-1-carbamoyl-2-methylpyrrolidin-1-ium-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(2R)-1-carbamoyl-2-methylpyrrolidin-1-ium-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(2R)-1-carbamoyl-2-methylpyrrolidin-1-ium-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]carbamate is Cc1nc(NC(=O)OC(C)(C)C)sc1C(=O)[N+]1(C(N)=O)CCC[C@H]1C.
What is the InChIKey of tert-butyl N-[5-[(2R)-1-carbamoyl-2-methylpyrrolidin-1-ium-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]carbamate?
The InChIKey is FUIMIUYTZLYRJM-VCLORWJBSA-O. The full InChI is InChI=1S/C16H24N4O4S/c1-9-7-6-8-20(9,13(17)22)12(21)11-10(2)18-14(25-11)19-15(23)24-16(3,4)5/h9H,6-8H2,1-5H3,(H2-,17,18,19,21,22,23)/p+1/t9-,20?/m1/s1.
What are the key properties of tert-butyl N-[5-[(2R)-1-carbamoyl-2-methylpyrrolidin-1-ium-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[5-[(2R)-1-carbamoyl-2-methylpyrrolidin-1-ium-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]carbamate has a molecular weight of 369.47 g/mol, XLogP of 3.02, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(2R)-1-carbamoyl-2-methylpyrrolidin-1-ium-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 91541074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).