benzyl N-[(3S,6S,7aR)-3-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate

C15H17N3O4S — CID 44541361

IUPACbenzyl N-[(3S,6S,7aR)-3-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate
SMILESNC(=O)[C@H]1CS[C@@H]2C[C@H](NC(=O)OCc3ccccc3)C(=O)N12
InChIInChI=1S/C15H17N3O4S/c16-13(19)11-8-23-12-6-10(14(20)18(11)12)17-15(21)22-7-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2,(H2,16,19)(H,17,21)/t10-,11+,12+/m0/s1
InChIKeyXHEFQIGPABGSFE-QJPTWQEYSA-N
MW335.39 g/mol
LogP0.44
Rot. Bonds4

About benzyl N-[(3S,6S,7aR)-3-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate

benzyl N-[(3S,6S,7aR)-3-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate (PubChem CID 44541361) has the molecular formula C15H17N3O4S and a molecular weight of 335.39 g/mol. Its IUPAC name is benzyl N-[(3S,6S,7aR)-3-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S,6S,7aR)-3-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate
PubChem CID44541361
Molecular FormulaC15H17N3O4S
Molecular Weight335.39 g/mol
Exact Mass335.09
IUPAC Namebenzyl N-[(3S,6S,7aR)-3-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate
SMILESNC(=O)[C@H]1CS[C@@H]2C[C@H](NC(=O)OCc3ccccc3)C(=O)N12
InChIInChI=1S/C15H17N3O4S/c16-13(19)11-8-23-12-6-10(14(20)18(11)12)17-15(21)22-7-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2,(H2,16,19)(H,17,21)/t10-,11+,12+/m0/s1
InChIKeyXHEFQIGPABGSFE-QJPTWQEYSA-N
XLogP0.44
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[(3R,6R,7aS)-3-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate
CID 44541218
benzyl N-[(4S,7S,8aS)-4-cyano-6-oxo-2,3,4,7,8,8a-hexahydropyrrolo[2,1-b][1,3]thiazin-7-yl]carbamate
CID 44541492
benzyl N-[(3S,6R,7aR)-6-benzyl-3-carbamoyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate
CID 10550307
benzyl N-[(3S)-1-amino-2-oxoazetidin-3-yl]carbamate
CID 13132707
benzyl N-(5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl)carbamate
CID 77475000
(4S,7S,12bS)-5-oxo-4-(phenylmethoxycarbonylamino)-2,3,4,7,8,12b-hexahydro-[1,3]thiazepino[2,3-a]isoquinoline-7-carboxylic acid
CID 21308094
benzyl N-[(3S,6R,8aR)-3-(benzylcarbamoyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate
CID 101046018
(3S,6S)-5-oxo-6-(phenylmethoxycarbonylamino)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid
CID 58573005
benzyl N-[(3R,6R,7aS)-3-cyano-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-6-yl]carbamate
CID 46878653
7-O-benzyl 3-O-methyl (3R,6S,7S,8aR)-5-oxo-6-[(2,2,2-trifluoroacetyl)amino]-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3,7-dicarboxylate
CID 101347536
2-[2-oxo-3-(phenylmethoxycarbonylamino)azetidin-1-yl]acetic acid
CID 23213435
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S,6S,7aR)-3-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate?
The IUPAC name of benzyl N-[(3S,6S,7aR)-3-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate (CID 44541361) is benzyl N-[(3S,6S,7aR)-3-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate.
What is the SMILES notation for benzyl N-[(3S,6S,7aR)-3-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate?
The canonical SMILES for benzyl N-[(3S,6S,7aR)-3-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate is NC(=O)[C@H]1CS[C@@H]2C[C@H](NC(=O)OCc3ccccc3)C(=O)N12.
What is the InChIKey of benzyl N-[(3S,6S,7aR)-3-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate?
The InChIKey is XHEFQIGPABGSFE-QJPTWQEYSA-N. The full InChI is InChI=1S/C15H17N3O4S/c16-13(19)11-8-23-12-6-10(14(20)18(11)12)17-15(21)22-7-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2,(H2,16,19)(H,17,21)/t10-,11+,12+/m0/s1.
What are the key properties of benzyl N-[(3S,6S,7aR)-3-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate?
benzyl N-[(3S,6S,7aR)-3-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate has a molecular weight of 335.39 g/mol, XLogP of 0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S,6S,7aR)-3-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate is sourced from PubChem (CID 44541361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).