ethyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-b]pyridine-6-carbonylamino)thiolane-3-carbonyl]carbamate

C16H26N4O4S — CID 123917363

IUPACethyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-b]pyridine-6-carbonylamino)thiolane-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)C1CCSC1NC(=O)C1CNC2CCNC2C1
InChIInChI=1S/C16H26N4O4S/c1-2-24-16(23)20-14(22)10-4-6-25-15(10)19-13(21)9-7-12-11(18-8-9)3-5-17-12/h9-12,15,17-18H,2-8H2,1H3,(H,19,21)(H,20,22,23)
InChIKeyOYFZAYZTAUZUGC-UHFFFAOYSA-N
MW370.48 g/mol
LogP-0.21
Rot. Bonds4

About ethyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-b]pyridine-6-carbonylamino)thiolane-3-carbonyl]carbamate

ethyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-b]pyridine-6-carbonylamino)thiolane-3-carbonyl]carbamate (PubChem CID 123917363) has the molecular formula C16H26N4O4S and a molecular weight of 370.48 g/mol. Its IUPAC name is ethyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-b]pyridine-6-carbonylamino)thiolane-3-carbonyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-b]pyridine-6-carbonylamino)thiolane-3-carbonyl]carbamate
PubChem CID123917363
Molecular FormulaC16H26N4O4S
Molecular Weight370.48 g/mol
Exact Mass370.17
IUPAC Nameethyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-b]pyridine-6-carbonylamino)thiolane-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)C1CCSC1NC(=O)C1CNC2CCNC2C1
InChIInChI=1S/C16H26N4O4S/c1-2-24-16(23)20-14(22)10-4-6-25-15(10)19-13(21)9-7-12-11(18-8-9)3-5-17-12/h9-12,15,17-18H,2-8H2,1H3,(H,19,21)(H,20,22,23)
InChIKeyOYFZAYZTAUZUGC-UHFFFAOYSA-N
XLogP-0.21
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 5-0.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

propan-2-yl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-b]pyridine-6-carbonylamino)thiolane-3-carbonyl]carbamate
CID 123875242
ethyl N-[2-[[3-(trifluoromethyl)cyclopentanecarbonyl]amino]thiolane-3-carbonyl]carbamate
CID 140731532
ethyl N-[2-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carbonylamino)thiolane-3-carbonyl]carbamate
CID 123645276
ethyl N-[2-[[4-(4-fluorophenoxy)benzoyl]amino]thiolane-3-carbonyl]carbamate
CID 123948335
methyl N-[2-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)thiolane-3-carbonyl]carbamate
CID 140731564
ethyl N-[2-[[2-(difluoromethyl)-1,2,3,4-tetrahydroquinoline-4-carbonyl]amino]thiolane-3-carbonyl]carbamate
CID 123976454
ethyl N-[2-[(5-methyl-2,3-dihydro-1-benzothiophene-2-carbonyl)amino]thiolane-3-carbonyl]carbamate
CID 123238565
propan-2-yl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonylamino)thiolane-3-carbonyl]carbamate
CID 140731555
ethyl N-[2-(2,3-dihydro-1H-benzotriazole-5-carbonylamino)thiolane-3-carbonyl]carbamate
CID 123616807
ethyl N-[2-[3-(2,3-dihydro-1,3-benzothiazol-2-yl)prop-2-enoylamino]thiolane-3-carbonyl]carbamate
CID 123986344
ethyl N-[2-[[3-[4-(trifluoromethyl)cyclohexyl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrazine-6-carbonyl]amino]thiolane-3-carbonyl]carbamate
CID 140731599
(2-fluorocyclohexyl)methyl N-[2-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)thiolane-3-carbonyl]carbamate
CID 140731713

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-b]pyridine-6-carbonylamino)thiolane-3-carbonyl]carbamate?
The IUPAC name of ethyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-b]pyridine-6-carbonylamino)thiolane-3-carbonyl]carbamate (CID 123917363) is ethyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-b]pyridine-6-carbonylamino)thiolane-3-carbonyl]carbamate.
What is the SMILES notation for ethyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-b]pyridine-6-carbonylamino)thiolane-3-carbonyl]carbamate?
The canonical SMILES for ethyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-b]pyridine-6-carbonylamino)thiolane-3-carbonyl]carbamate is CCOC(=O)NC(=O)C1CCSC1NC(=O)C1CNC2CCNC2C1.
What is the InChIKey of ethyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-b]pyridine-6-carbonylamino)thiolane-3-carbonyl]carbamate?
The InChIKey is OYFZAYZTAUZUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O4S/c1-2-24-16(23)20-14(22)10-4-6-25-15(10)19-13(21)9-7-12-11(18-8-9)3-5-17-12/h9-12,15,17-18H,2-8H2,1H3,(H,19,21)(H,20,22,23).
What are the key properties of ethyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-b]pyridine-6-carbonylamino)thiolane-3-carbonyl]carbamate?
ethyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-b]pyridine-6-carbonylamino)thiolane-3-carbonyl]carbamate has a molecular weight of 370.48 g/mol, XLogP of -0.21, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-b]pyridine-6-carbonylamino)thiolane-3-carbonyl]carbamate is sourced from PubChem (CID 123917363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).