(9aR)-8-tert-butyl-9a-phenyl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one

C19H27NO — CID 53301216

IUPAC(9aR)-8-tert-butyl-9a-phenyl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one
SMILESCC(C)(C)C1CCC(=O)N2CCC[C@]2(c2ccccc2)C1
InChIInChI=1S/C19H27NO/c1-18(2,3)16-10-11-17(21)20-13-7-12-19(20,14-16)15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-14H2,1-3H3/t16?,19-/m1/s1
InChIKeyYYCFJYMOSHMWKP-LRTDYKAYSA-N
MW285.43 g/mol
LogP4.35
Rot. Bonds1

About (9aR)-8-tert-butyl-9a-phenyl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one

(9aR)-8-tert-butyl-9a-phenyl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one (PubChem CID 53301216) has the molecular formula C19H27NO and a molecular weight of 285.43 g/mol. Its IUPAC name is (9aR)-8-tert-butyl-9a-phenyl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one.

Molecular Properties

Compound Name(9aR)-8-tert-butyl-9a-phenyl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one
PubChem CID53301216
Molecular FormulaC19H27NO
Molecular Weight285.43 g/mol
Exact Mass285.21
IUPAC Name(9aR)-8-tert-butyl-9a-phenyl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one
SMILESCC(C)(C)C1CCC(=O)N2CCC[C@]2(c2ccccc2)C1
InChIInChI=1S/C19H27NO/c1-18(2,3)16-10-11-17(21)20-13-7-12-19(20,14-16)15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-14H2,1-3H3/t16?,19-/m1/s1
InChIKeyYYCFJYMOSHMWKP-LRTDYKAYSA-N
XLogP4.35
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (9aR)-8-tert-butyl-9a-phenyl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one?
The IUPAC name of (9aR)-8-tert-butyl-9a-phenyl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one (CID 53301216) is (9aR)-8-tert-butyl-9a-phenyl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one.
What is the SMILES notation for (9aR)-8-tert-butyl-9a-phenyl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one?
The canonical SMILES for (9aR)-8-tert-butyl-9a-phenyl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one is CC(C)(C)C1CCC(=O)N2CCC[C@]2(c2ccccc2)C1.
What is the InChIKey of (9aR)-8-tert-butyl-9a-phenyl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one?
The InChIKey is YYCFJYMOSHMWKP-LRTDYKAYSA-N. The full InChI is InChI=1S/C19H27NO/c1-18(2,3)16-10-11-17(21)20-13-7-12-19(20,14-16)15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-14H2,1-3H3/t16?,19-/m1/s1.
What are the key properties of (9aR)-8-tert-butyl-9a-phenyl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one?
(9aR)-8-tert-butyl-9a-phenyl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one has a molecular weight of 285.43 g/mol, XLogP of 4.35, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR)-8-tert-butyl-9a-phenyl-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one is sourced from PubChem (CID 53301216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).