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

C16H17N3O3S — CID 44541492

IUPACbenzyl N-[(4S,7S,8aS)-4-cyano-6-oxo-2,3,4,7,8,8a-hexahydropyrrolo[2,1-b][1,3]thiazin-7-yl]carbamate
SMILESN#C[C@@H]1CCS[C@H]2C[C@H](NC(=O)OCc3ccccc3)C(=O)N12
InChIInChI=1S/C16H17N3O3S/c17-9-12-6-7-23-14-8-13(15(20)19(12)14)18-16(21)22-10-11-4-2-1-3-5-11/h1-5,12-14H,6-8,10H2,(H,18,21)/t12-,13-,14-/m0/s1
InChIKeyTVTDTLCIQJKNCW-IHRRRGAJSA-N
MW331.40 g/mol
LogP1.87
Rot. Bonds3

About 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

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 (PubChem CID 44541492) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl N-[(4S,7S,8aS)-4-cyano-6-oxo-2,3,4,7,8,8a-hexahydropyrrolo[2,1-b][1,3]thiazin-7-yl]carbamate
PubChem CID44541492
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Namebenzyl N-[(4S,7S,8aS)-4-cyano-6-oxo-2,3,4,7,8,8a-hexahydropyrrolo[2,1-b][1,3]thiazin-7-yl]carbamate
SMILESN#C[C@@H]1CCS[C@H]2C[C@H](NC(=O)OCc3ccccc3)C(=O)N12
InChIInChI=1S/C16H17N3O3S/c17-9-12-6-7-23-14-8-13(15(20)19(12)14)18-16(21)22-10-11-4-2-1-3-5-11/h1-5,12-14H,6-8,10H2,(H,18,21)/t12-,13-,14-/m0/s1
InChIKeyTVTDTLCIQJKNCW-IHRRRGAJSA-N
XLogP1.87
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
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-[(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
benzyl N-(5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl)carbamate
CID 77475000
benzyl N-(1-cyano-2-methyl-3-oxodiazinan-4-yl)carbamate
CID 78099211
(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,6S,9aR)-5-oxo-3-phenyl-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-6-yl]carbamate
CID 102161990
benzyl N-[(3S)-1-amino-2-oxoazetidin-3-yl]carbamate
CID 13132707
(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-(1-methyl-2-oxopiperidin-3-yl)carbamate
CID 58782089
benzyl N-[(1S)-2-oxocyclohexyl]carbamate
CID 14219049
2-[2-oxo-3-(phenylmethoxycarbonylamino)azetidin-1-yl]acetic acid
CID 23213435

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#C[C@@H]1CCS[C@H]2C[C@H](NC(=O)OCc3ccccc3)C(=O)N12.
What is the InChIKey of 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?
The InChIKey is TVTDTLCIQJKNCW-IHRRRGAJSA-N. The full InChI is InChI=1S/C16H17N3O3S/c17-9-12-6-7-23-14-8-13(15(20)19(12)14)18-16(21)22-10-11-4-2-1-3-5-11/h1-5,12-14H,6-8,10H2,(H,18,21)/t12-,13-,14-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 331.40 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 44541492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).