(8aR,11aS)-1-(3-methoxypropanoyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one

C15H26N2O3 — CID 110201545

IUPAC(8aR,11aS)-1-(3-methoxypropanoyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
SMILESCOCCC(=O)N1CCCCCNC(=O)[C@@H]2CCC[C@@H]21
InChIInChI=1S/C15H26N2O3/c1-20-11-8-14(18)17-10-4-2-3-9-16-15(19)12-6-5-7-13(12)17/h12-13H,2-11H2,1H3,(H,16,19)/t12-,13+/m1/s1
InChIKeyOMQUYXFRSXEPNH-OLZOCXBDSA-N
MW282.38 g/mol
LogP1.32
Rot. Bonds3

About (8aR,11aS)-1-(3-methoxypropanoyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one

(8aR,11aS)-1-(3-methoxypropanoyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one (PubChem CID 110201545) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is (8aR,11aS)-1-(3-methoxypropanoyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one.

Molecular Properties

Compound Name(8aR,11aS)-1-(3-methoxypropanoyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
PubChem CID110201545
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Name(8aR,11aS)-1-(3-methoxypropanoyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
SMILESCOCCC(=O)N1CCCCCNC(=O)[C@@H]2CCC[C@@H]21
InChIInChI=1S/C15H26N2O3/c1-20-11-8-14(18)17-10-4-2-3-9-16-15(19)12-6-5-7-13(12)17/h12-13H,2-11H2,1H3,(H,16,19)/t12-,13+/m1/s1
InChIKeyOMQUYXFRSXEPNH-OLZOCXBDSA-N
XLogP1.32
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8aR,11aS)-1-(3-methoxypropanoyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one with MolForge

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Related Compounds

N-Ethyl-8-oxo-dodecahydro-1H-cyclopenta[B][1,5]diazecine-1-carboxamide
CID 110201607
(8aR,11aS)-1-propanoyl-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 110201562
(1S,11R)-2-propanoyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199282
(1S,11R)-2-acetyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199285
(1S,11R)-2-(3-methoxypropanoyl)-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199373
(8aR,12aS)-1-(3-methoxypropanoyl)dodecahydro-1,7-benzodiazecin-8(1H)-one
CID 110201294
Dodecahydro-1H-cyclopenta[B][1,5]diazecin-8-one
CID 110201558
1-(3-Methoxypropanoyl)-dodecahydro-1H-cyclopenta[F]1-oxa-4,8-diazacycloundecan-9-one
CID 110202151
Dodecahydrocyclopenta[E][1,4,8]oxadiazecin-8-one
CID 110202370
N-[2-(aminomethyl)cyclopentyl]-3-propoxypropanamide
CID 62956039
N-[2-(aminomethyl)cyclopentyl]-3-methoxypropanamide
CID 62956209
N-[2-(aminomethyl)cyclopentyl]-3-ethoxypropanamide
CID 62956381

Frequently Asked Questions

What is the IUPAC name of (8aR,11aS)-1-(3-methoxypropanoyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one?
The IUPAC name of (8aR,11aS)-1-(3-methoxypropanoyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one (CID 110201545) is (8aR,11aS)-1-(3-methoxypropanoyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one.
What is the SMILES notation for (8aR,11aS)-1-(3-methoxypropanoyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one?
The canonical SMILES for (8aR,11aS)-1-(3-methoxypropanoyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one is COCCC(=O)N1CCCCCNC(=O)[C@@H]2CCC[C@@H]21.
What is the InChIKey of (8aR,11aS)-1-(3-methoxypropanoyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one?
The InChIKey is OMQUYXFRSXEPNH-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-20-11-8-14(18)17-10-4-2-3-9-16-15(19)12-6-5-7-13(12)17/h12-13H,2-11H2,1H3,(H,16,19)/t12-,13+/m1/s1.
What are the key properties of (8aR,11aS)-1-(3-methoxypropanoyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one?
(8aR,11aS)-1-(3-methoxypropanoyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one has a molecular weight of 282.38 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,11aS)-1-(3-methoxypropanoyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one is sourced from PubChem (CID 110201545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).