(9aR)-3,4-ditert-butyl-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one

C16H28N2O — CID 58493364

IUPAC(9aR)-3,4-ditert-butyl-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one
SMILESCC(C)(C)C1=C(C(C)(C)C)NC(=O)[C@H]2CCCN2C1
InChIInChI=1S/C16H28N2O/c1-15(2,3)11-10-18-9-7-8-12(18)14(19)17-13(11)16(4,5)6/h12H,7-10H2,1-6H3,(H,17,19)/t12-/m1/s1
InChIKeyUHMZHWASIGEYPK-GFCCVEGCSA-N
MW264.41 g/mol
LogP2.93
Rot. Bonds

About (9aR)-3,4-ditert-butyl-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one

(9aR)-3,4-ditert-butyl-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one (PubChem CID 58493364) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is (9aR)-3,4-ditert-butyl-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one.

Molecular Properties

Compound Name(9aR)-3,4-ditert-butyl-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one
PubChem CID58493364
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name(9aR)-3,4-ditert-butyl-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one
SMILESCC(C)(C)C1=C(C(C)(C)C)NC(=O)[C@H]2CCCN2C1
InChIInChI=1S/C16H28N2O/c1-15(2,3)11-10-18-9-7-8-12(18)14(19)17-13(11)16(4,5)6/h12H,7-10H2,1-6H3,(H,17,19)/t12-/m1/s1
InChIKeyUHMZHWASIGEYPK-GFCCVEGCSA-N
XLogP2.93
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (9aR)-3,4-ditert-butyl-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one?
The IUPAC name of (9aR)-3,4-ditert-butyl-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one (CID 58493364) is (9aR)-3,4-ditert-butyl-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one.
What is the SMILES notation for (9aR)-3,4-ditert-butyl-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one?
The canonical SMILES for (9aR)-3,4-ditert-butyl-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one is CC(C)(C)C1=C(C(C)(C)C)NC(=O)[C@H]2CCCN2C1.
What is the InChIKey of (9aR)-3,4-ditert-butyl-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one?
The InChIKey is UHMZHWASIGEYPK-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H28N2O/c1-15(2,3)11-10-18-9-7-8-12(18)14(19)17-13(11)16(4,5)6/h12H,7-10H2,1-6H3,(H,17,19)/t12-/m1/s1.
What are the key properties of (9aR)-3,4-ditert-butyl-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one?
(9aR)-3,4-ditert-butyl-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one has a molecular weight of 264.41 g/mol, XLogP of 2.93, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR)-3,4-ditert-butyl-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one is sourced from PubChem (CID 58493364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).