3-(6-tert-butyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)propanoic acid

C16H24N2O2 — CID 84642307

IUPAC3-(6-tert-butyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)propanoic acid
SMILESCC(C)(C)c1cccc2c1NCCCN2CCC(=O)O
InChIInChI=1S/C16H24N2O2/c1-16(2,3)12-6-4-7-13-15(12)17-9-5-10-18(13)11-8-14(19)20/h4,6-7,17H,5,8-11H2,1-3H3,(H,19,20)
InChIKeyICOPNQNGDYFFRW-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.08
Rot. Bonds3

About 3-(6-tert-butyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)propanoic acid

3-(6-tert-butyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)propanoic acid (PubChem CID 84642307) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-(6-tert-butyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(6-tert-butyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)propanoic acid
PubChem CID84642307
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name3-(6-tert-butyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)propanoic acid
SMILESCC(C)(C)c1cccc2c1NCCCN2CCC(=O)O
InChIInChI=1S/C16H24N2O2/c1-16(2,3)12-6-4-7-13-15(12)17-9-5-10-18(13)11-8-14(19)20/h4,6-7,17H,5,8-11H2,1-3H3,(H,19,20)
InChIKeyICOPNQNGDYFFRW-UHFFFAOYSA-N
XLogP3.08
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(6,8-dimethyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)propanoic acid
CID 84633195
2-(6-fluoro-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)acetic acid
CID 84624562
3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propanamide
CID 64852380
8-tert-butyl-3-ethyl-4-methyl-2,3-dihydro-1H-quinoxaline
CID 84627352
N-tert-butyl-2-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)acetamide
CID 64852004
3-(6-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl)propanoic acid
CID 84640168
3-(1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid
CID 84633049
3-(6-bromo-8-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propanoic acid
CID 84645488
6-ethyl-1-methyl-2,3,4,5-tetrahydro-1,5-benzodiazepine
CID 84618977
1-(6-methyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)ethanone
CID 82396564
tert-butyl 5-methyl-3,4-dihydro-2H-quinoxaline-1-carboxylate
CID 84633187
5-heptyl-1,2,3,4-tetrahydro-1,5-benzodiazepine
CID 64851622

Frequently Asked Questions

What is the IUPAC name of 3-(6-tert-butyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)propanoic acid?
The IUPAC name of 3-(6-tert-butyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)propanoic acid (CID 84642307) is 3-(6-tert-butyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)propanoic acid.
What is the SMILES notation for 3-(6-tert-butyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)propanoic acid?
The canonical SMILES for 3-(6-tert-butyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)propanoic acid is CC(C)(C)c1cccc2c1NCCCN2CCC(=O)O.
What is the InChIKey of 3-(6-tert-butyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)propanoic acid?
The InChIKey is ICOPNQNGDYFFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-16(2,3)12-6-4-7-13-15(12)17-9-5-10-18(13)11-8-14(19)20/h4,6-7,17H,5,8-11H2,1-3H3,(H,19,20).
What are the key properties of 3-(6-tert-butyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)propanoic acid?
3-(6-tert-butyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)propanoic acid has a molecular weight of 276.38 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-tert-butyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)propanoic acid is sourced from PubChem (CID 84642307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).