N-tert-butyl-N-[(3S)-2-oxo-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]carbamate

C12H16N3O3S- — CID 57371703

IUPACN-tert-butyl-N-[(3S)-2-oxo-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)N(C(=O)[O-])[C@H]1CCN(c2nccs2)C1=O
InChIInChI=1S/C12H17N3O3S/c1-12(2,3)15(11(17)18)8-4-6-14(9(8)16)10-13-5-7-19-10/h5,7-8H,4,6H2,1-3H3,(H,17,18)/p-1/t8-/m0/s1
InChIKeyBFWQPKUQQPHXHV-QMMMGPOBSA-M
MW282.34 g/mol
LogP0.69
Rot. Bonds2

About N-tert-butyl-N-[(3S)-2-oxo-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]carbamate

N-tert-butyl-N-[(3S)-2-oxo-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]carbamate (PubChem CID 57371703) has the molecular formula C12H16N3O3S- and a molecular weight of 282.34 g/mol. Its IUPAC name is N-tert-butyl-N-[(3S)-2-oxo-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound NameN-tert-butyl-N-[(3S)-2-oxo-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]carbamate
PubChem CID57371703
Molecular FormulaC12H16N3O3S-
Molecular Weight282.34 g/mol
Exact Mass282.09
IUPAC NameN-tert-butyl-N-[(3S)-2-oxo-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)N(C(=O)[O-])[C@H]1CCN(c2nccs2)C1=O
InChIInChI=1S/C12H17N3O3S/c1-12(2,3)15(11(17)18)8-4-6-14(9(8)16)10-13-5-7-19-10/h5,7-8H,4,6H2,1-3H3,(H,17,18)/p-1/t8-/m0/s1
InChIKeyBFWQPKUQQPHXHV-QMMMGPOBSA-M
XLogP0.69
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 11902648
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2-ethyl-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
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2,2-dimethyl-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[(3S)-2-oxo-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]carbamate?
The IUPAC name of N-tert-butyl-N-[(3S)-2-oxo-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]carbamate (CID 57371703) is N-tert-butyl-N-[(3S)-2-oxo-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for N-tert-butyl-N-[(3S)-2-oxo-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for N-tert-butyl-N-[(3S)-2-oxo-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]carbamate is CC(C)(C)N(C(=O)[O-])[C@H]1CCN(c2nccs2)C1=O.
What is the InChIKey of N-tert-butyl-N-[(3S)-2-oxo-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]carbamate?
The InChIKey is BFWQPKUQQPHXHV-QMMMGPOBSA-M. The full InChI is InChI=1S/C12H17N3O3S/c1-12(2,3)15(11(17)18)8-4-6-14(9(8)16)10-13-5-7-19-10/h5,7-8H,4,6H2,1-3H3,(H,17,18)/p-1/t8-/m0/s1.
What are the key properties of N-tert-butyl-N-[(3S)-2-oxo-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]carbamate?
N-tert-butyl-N-[(3S)-2-oxo-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]carbamate has a molecular weight of 282.34 g/mol, XLogP of 0.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[(3S)-2-oxo-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 57371703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).