methyl 2-[(3aR,6R,8aS)-8-oxo-6-propyl-1,2,3,3a,6,8a-hexahydropyrrolo[2,3-c]azepin-7-yl]acetate

C14H22N2O3 — CID 159768046

IUPACmethyl 2-[(3aR,6R,8aS)-8-oxo-6-propyl-1,2,3,3a,6,8a-hexahydropyrrolo[2,3-c]azepin-7-yl]acetate
SMILESCCC[C@@H]1C=C[C@H]2CCN[C@@H]2C(=O)N1CC(=O)OC
InChIInChI=1S/C14H22N2O3/c1-3-4-11-6-5-10-7-8-15-13(10)14(18)16(11)9-12(17)19-2/h5-6,10-11,13,15H,3-4,7-9H2,1-2H3/t10-,11+,13-/m0/s1
InChIKeyRNKPPJPSXKZTIK-LOWVWBTDSA-N
MW266.34 g/mol
LogP0.70
Rot. Bonds4

About methyl 2-[(3aR,6R,8aS)-8-oxo-6-propyl-1,2,3,3a,6,8a-hexahydropyrrolo[2,3-c]azepin-7-yl]acetate

methyl 2-[(3aR,6R,8aS)-8-oxo-6-propyl-1,2,3,3a,6,8a-hexahydropyrrolo[2,3-c]azepin-7-yl]acetate (PubChem CID 159768046) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is methyl 2-[(3aR,6R,8aS)-8-oxo-6-propyl-1,2,3,3a,6,8a-hexahydropyrrolo[2,3-c]azepin-7-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3aR,6R,8aS)-8-oxo-6-propyl-1,2,3,3a,6,8a-hexahydropyrrolo[2,3-c]azepin-7-yl]acetate
PubChem CID159768046
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Namemethyl 2-[(3aR,6R,8aS)-8-oxo-6-propyl-1,2,3,3a,6,8a-hexahydropyrrolo[2,3-c]azepin-7-yl]acetate
SMILESCCC[C@@H]1C=C[C@H]2CCN[C@@H]2C(=O)N1CC(=O)OC
InChIInChI=1S/C14H22N2O3/c1-3-4-11-6-5-10-7-8-15-13(10)14(18)16(11)9-12(17)19-2/h5-6,10-11,13,15H,3-4,7-9H2,1-2H3/t10-,11+,13-/m0/s1
InChIKeyRNKPPJPSXKZTIK-LOWVWBTDSA-N
XLogP0.70
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2-[(3aR,6R,8aS)-8-oxo-6-propyl-1,2,3,3a,6,8a-hexahydropyrrolo[2,3-c]azepin-7-yl]acetate with MolForge

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Related Compounds

methyl 2-[(3~{a}~{R},6~{R},8~{a}~{S})-6-(2-methylpropyl)-8-oxidanylidene-1,2,3,3~{a},6,8~{a}-hexahydropyrrolo[2,3-c]azepin-7-yl]ethanoate
CID 159095862
methyl 5-(2-methoxyethylcarbamoyl)-5-(2-methylpropyl)-2H-pyrrole-1-carboxylate
CID 5459667
methyl 2-[[1-acetyl-5-(2-methylpropyl)-2H-pyrrole-5-carbonyl]amino]acetate
CID 5459648
N-(cyclohex-3-en-1-ylmethyl)-N-(2-methoxyethyl)-5-oxopyrrolidine-2-carboxamide
CID 136535784
tert-butyl (3aR,6R,8aS)-6-ethyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-8-oxo-3,3a,6,8a-tetrahydro-2H-pyrrolo[2,3-c]azepine-1-carboxylate
CID 161348420
tert-butyl (3aR,6R,8aS)-6-ethyl-7-[(2S)-1-methoxy-1-oxopropan-2-yl]-8-oxo-3,3a,6,8a-tetrahydro-2H-pyrrolo[2,3-c]azepine-1-carboxylate
CID 166811694
methyl (5R,7Z,10S)-11-methyl-12-oxo-1,11-diazaspiro[4.7]dodec-7-ene-10-carboxylate
CID 134842544
methyl N-[3-methyl-1-[2-[(E)-3-methylbut-1-enyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 59540271
methyl 2-[[(2R)-1-methyl-2-prop-2-enylpyrrolidine-2-carbonyl]amino]acetate
CID 59684187
CID 59870981
CID 59870981
methyl N-[3-methyl-1-oxo-1-[2-[(E)-prop-1-enyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 69628533
trans-methyl (1R,2S)-2-ethenyl-1-[methyl(pyrrolidine-2-carbonyl)amino]cyclopropane-1-carboxylate
CID 70339710

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3aR,6R,8aS)-8-oxo-6-propyl-1,2,3,3a,6,8a-hexahydropyrrolo[2,3-c]azepin-7-yl]acetate?
The IUPAC name of methyl 2-[(3aR,6R,8aS)-8-oxo-6-propyl-1,2,3,3a,6,8a-hexahydropyrrolo[2,3-c]azepin-7-yl]acetate (CID 159768046) is methyl 2-[(3aR,6R,8aS)-8-oxo-6-propyl-1,2,3,3a,6,8a-hexahydropyrrolo[2,3-c]azepin-7-yl]acetate.
What is the SMILES notation for methyl 2-[(3aR,6R,8aS)-8-oxo-6-propyl-1,2,3,3a,6,8a-hexahydropyrrolo[2,3-c]azepin-7-yl]acetate?
The canonical SMILES for methyl 2-[(3aR,6R,8aS)-8-oxo-6-propyl-1,2,3,3a,6,8a-hexahydropyrrolo[2,3-c]azepin-7-yl]acetate is CCC[C@@H]1C=C[C@H]2CCN[C@@H]2C(=O)N1CC(=O)OC.
What is the InChIKey of methyl 2-[(3aR,6R,8aS)-8-oxo-6-propyl-1,2,3,3a,6,8a-hexahydropyrrolo[2,3-c]azepin-7-yl]acetate?
The InChIKey is RNKPPJPSXKZTIK-LOWVWBTDSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-3-4-11-6-5-10-7-8-15-13(10)14(18)16(11)9-12(17)19-2/h5-6,10-11,13,15H,3-4,7-9H2,1-2H3/t10-,11+,13-/m0/s1.
What are the key properties of methyl 2-[(3aR,6R,8aS)-8-oxo-6-propyl-1,2,3,3a,6,8a-hexahydropyrrolo[2,3-c]azepin-7-yl]acetate?
methyl 2-[(3aR,6R,8aS)-8-oxo-6-propyl-1,2,3,3a,6,8a-hexahydropyrrolo[2,3-c]azepin-7-yl]acetate has a molecular weight of 266.34 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aR,6R,8aS)-8-oxo-6-propyl-1,2,3,3a,6,8a-hexahydropyrrolo[2,3-c]azepin-7-yl]acetate is sourced from PubChem (CID 159768046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).