methyl 2-[(3R,5aS,9aR)-4-oxo-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]diazepin-3-yl]acetate

C12H20N2O3 — CID 30033551

IUPACmethyl 2-[(3R,5aS,9aR)-4-oxo-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]diazepin-3-yl]acetate
SMILESCOC(=O)C[C@@H]1CN[C@@H]2CCCC[C@@H]2NC1=O
InChIInChI=1S/C12H20N2O3/c1-17-11(15)6-8-7-13-9-4-2-3-5-10(9)14-12(8)16/h8-10,13H,2-7H2,1H3,(H,14,16)/t8-,9-,10+/m1/s1
InChIKeyLFPMYLXHLRBOCF-BBBLOLIVSA-N
MW240.30 g/mol
LogP0.20
Rot. Bonds2

About methyl 2-[(3R,5aS,9aR)-4-oxo-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]diazepin-3-yl]acetate

methyl 2-[(3R,5aS,9aR)-4-oxo-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]diazepin-3-yl]acetate (PubChem CID 30033551) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is methyl 2-[(3R,5aS,9aR)-4-oxo-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]diazepin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R,5aS,9aR)-4-oxo-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]diazepin-3-yl]acetate
PubChem CID30033551
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Namemethyl 2-[(3R,5aS,9aR)-4-oxo-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]diazepin-3-yl]acetate
SMILESCOC(=O)C[C@@H]1CN[C@@H]2CCCC[C@@H]2NC1=O
InChIInChI=1S/C12H20N2O3/c1-17-11(15)6-8-7-13-9-4-2-3-5-10(9)14-12(8)16/h8-10,13H,2-7H2,1H3,(H,14,16)/t8-,9-,10+/m1/s1
InChIKeyLFPMYLXHLRBOCF-BBBLOLIVSA-N
XLogP0.20
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(3R,5aS,9aR)-4-oxo-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]diazepin-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[(3R,5aR,9aS)-4-oxo-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]diazepin-3-yl]acetate
CID 124764118
methyl 2-[(2S,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]acetate
CID 7045789
methyl 2-(2,6-dioxopiperidin-3-yl)acetate
CID 138460854
methyl 2-[(1R,3S)-3-cyclohexyl-2-oxocyclopentyl]acetate
CID 101063177
methyl 2-(1-methyl-2-oxopyrrolidin-3-yl)acetate;hydrate
CID 174373555
methyl 2-[2-(2-methoxy-2-oxoethyl)cycloheptyl]acetate
CID 12704967
methyl 2-cyclopentylacetate;hydrochloride
CID 174509285
ethyl 2-[(2R,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]acetate
CID 7298248
ethane;methyl 2-piperidin-2-ylacetate
CID 168986004
methyl 2-(azocan-2-yl)acetate
CID 86040521
2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-methoxyethyl)acetamide
CID 97183717
propan-2-yl 2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetate
CID 4690414

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,5aS,9aR)-4-oxo-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]diazepin-3-yl]acetate?
The IUPAC name of methyl 2-[(3R,5aS,9aR)-4-oxo-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]diazepin-3-yl]acetate (CID 30033551) is methyl 2-[(3R,5aS,9aR)-4-oxo-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]diazepin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3R,5aS,9aR)-4-oxo-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]diazepin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3R,5aS,9aR)-4-oxo-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]diazepin-3-yl]acetate is COC(=O)C[C@@H]1CN[C@@H]2CCCC[C@@H]2NC1=O.
What is the InChIKey of methyl 2-[(3R,5aS,9aR)-4-oxo-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]diazepin-3-yl]acetate?
The InChIKey is LFPMYLXHLRBOCF-BBBLOLIVSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-17-11(15)6-8-7-13-9-4-2-3-5-10(9)14-12(8)16/h8-10,13H,2-7H2,1H3,(H,14,16)/t8-,9-,10+/m1/s1.
What are the key properties of methyl 2-[(3R,5aS,9aR)-4-oxo-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]diazepin-3-yl]acetate?
methyl 2-[(3R,5aS,9aR)-4-oxo-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]diazepin-3-yl]acetate has a molecular weight of 240.30 g/mol, XLogP of 0.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,5aS,9aR)-4-oxo-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]diazepin-3-yl]acetate is sourced from PubChem (CID 30033551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).