methyl (Z)-6-[(9R,9aR)-3-methoxy-5-oxo-9-propan-2-yl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-9a-yl]hex-4-enoate

C20H33NO4 — CID 11013578

IUPACmethyl (Z)-6-[(9R,9aR)-3-methoxy-5-oxo-9-propan-2-yl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-9a-yl]hex-4-enoate
SMILESCOC(=O)CC/C=C\C[C@@]12CCC(OC)N1C(=O)CCC[C@@H]2C(C)C
InChIInChI=1S/C20H33NO4/c1-15(2)16-9-8-10-17(22)21-18(24-3)12-14-20(16,21)13-7-5-6-11-19(23)25-4/h5,7,15-16,18H,6,8-14H2,1-4H3/b7-5-/t16-,18?,20+/m1/s1
InChIKeyJYBKWGBUMFBHNB-IIHOPAQWSA-N
MW351.49 g/mol
LogP3.68
Rot. Bonds7

About methyl (Z)-6-[(9R,9aR)-3-methoxy-5-oxo-9-propan-2-yl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-9a-yl]hex-4-enoate

methyl (Z)-6-[(9R,9aR)-3-methoxy-5-oxo-9-propan-2-yl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-9a-yl]hex-4-enoate (PubChem CID 11013578) has the molecular formula C20H33NO4 and a molecular weight of 351.49 g/mol. Its IUPAC name is methyl (Z)-6-[(9R,9aR)-3-methoxy-5-oxo-9-propan-2-yl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-9a-yl]hex-4-enoate.

Molecular Properties

Compound Namemethyl (Z)-6-[(9R,9aR)-3-methoxy-5-oxo-9-propan-2-yl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-9a-yl]hex-4-enoate
PubChem CID11013578
Molecular FormulaC20H33NO4
Molecular Weight351.49 g/mol
Exact Mass351.24
IUPAC Namemethyl (Z)-6-[(9R,9aR)-3-methoxy-5-oxo-9-propan-2-yl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-9a-yl]hex-4-enoate
SMILESCOC(=O)CC/C=C\C[C@@]12CCC(OC)N1C(=O)CCC[C@@H]2C(C)C
InChIInChI=1S/C20H33NO4/c1-15(2)16-9-8-10-17(22)21-18(24-3)12-14-20(16,21)13-7-5-6-11-19(23)25-4/h5,7,15-16,18H,6,8-14H2,1-4H3/b7-5-/t16-,18?,20+/m1/s1
InChIKeyJYBKWGBUMFBHNB-IIHOPAQWSA-N
XLogP3.68
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (Z)-6-[(9R,9aR)-3-methoxy-5-oxo-9-propan-2-yl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-9a-yl]hex-4-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-6-[(9R,9aR)-3-methoxy-5-oxo-9-propan-2-yl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-9a-yl]hex-4-enoate?
The IUPAC name of methyl (Z)-6-[(9R,9aR)-3-methoxy-5-oxo-9-propan-2-yl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-9a-yl]hex-4-enoate (CID 11013578) is methyl (Z)-6-[(9R,9aR)-3-methoxy-5-oxo-9-propan-2-yl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-9a-yl]hex-4-enoate.
What is the SMILES notation for methyl (Z)-6-[(9R,9aR)-3-methoxy-5-oxo-9-propan-2-yl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-9a-yl]hex-4-enoate?
The canonical SMILES for methyl (Z)-6-[(9R,9aR)-3-methoxy-5-oxo-9-propan-2-yl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-9a-yl]hex-4-enoate is COC(=O)CC/C=C\C[C@@]12CCC(OC)N1C(=O)CCC[C@@H]2C(C)C.
What is the InChIKey of methyl (Z)-6-[(9R,9aR)-3-methoxy-5-oxo-9-propan-2-yl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-9a-yl]hex-4-enoate?
The InChIKey is JYBKWGBUMFBHNB-IIHOPAQWSA-N. The full InChI is InChI=1S/C20H33NO4/c1-15(2)16-9-8-10-17(22)21-18(24-3)12-14-20(16,21)13-7-5-6-11-19(23)25-4/h5,7,15-16,18H,6,8-14H2,1-4H3/b7-5-/t16-,18?,20+/m1/s1.
What are the key properties of methyl (Z)-6-[(9R,9aR)-3-methoxy-5-oxo-9-propan-2-yl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-9a-yl]hex-4-enoate?
methyl (Z)-6-[(9R,9aR)-3-methoxy-5-oxo-9-propan-2-yl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-9a-yl]hex-4-enoate has a molecular weight of 351.49 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-6-[(9R,9aR)-3-methoxy-5-oxo-9-propan-2-yl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-9a-yl]hex-4-enoate is sourced from PubChem (CID 11013578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).