7-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-1-tert-butyl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid

C19H27N3O3 — CID 69123416

IUPAC7-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-1-tert-butyl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid
SMILESCC(C)(C)C1c2ccc(N3CC[C@H](N)C3=O)cc2CCCN1C(=O)O
InChIInChI=1S/C19H27N3O3/c1-19(2,3)16-14-7-6-13(21-10-8-15(20)17(21)23)11-12(14)5-4-9-22(16)18(24)25/h6-7,11,15-16H,4-5,8-10,20H2,1-3H3,(H,24,25)/t15-,16?/m0/s1
InChIKeyKXCNKEPJDQVXSS-VYRBHSGPSA-N
MW345.44 g/mol
LogP2.76
Rot. Bonds1

About 7-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-1-tert-butyl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid

7-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-1-tert-butyl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid (PubChem CID 69123416) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 7-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-1-tert-butyl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid.

Molecular Properties

Compound Name7-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-1-tert-butyl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid
PubChem CID69123416
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name7-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-1-tert-butyl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid
SMILESCC(C)(C)C1c2ccc(N3CC[C@H](N)C3=O)cc2CCCN1C(=O)O
InChIInChI=1S/C19H27N3O3/c1-19(2,3)16-14-7-6-13(21-10-8-15(20)17(21)23)11-12(14)5-4-9-22(16)18(24)25/h6-7,11,15-16H,4-5,8-10,20H2,1-3H3,(H,24,25)/t15-,16?/m0/s1
InChIKeyKXCNKEPJDQVXSS-VYRBHSGPSA-N
XLogP2.76
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-1-tert-butyl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid?
The IUPAC name of 7-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-1-tert-butyl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid (CID 69123416) is 7-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-1-tert-butyl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid.
What is the SMILES notation for 7-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-1-tert-butyl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid?
The canonical SMILES for 7-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-1-tert-butyl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid is CC(C)(C)C1c2ccc(N3CC[C@H](N)C3=O)cc2CCCN1C(=O)O.
What is the InChIKey of 7-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-1-tert-butyl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid?
The InChIKey is KXCNKEPJDQVXSS-VYRBHSGPSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-19(2,3)16-14-7-6-13(21-10-8-15(20)17(21)23)11-12(14)5-4-9-22(16)18(24)25/h6-7,11,15-16H,4-5,8-10,20H2,1-3H3,(H,24,25)/t15-,16?/m0/s1.
What are the key properties of 7-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-1-tert-butyl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid?
7-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-1-tert-butyl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid has a molecular weight of 345.44 g/mol, XLogP of 2.76, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-1-tert-butyl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid is sourced from PubChem (CID 69123416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).