2-(4-propan-2-yloxycarbonyl-1,4-diazepan-1-yl)acetic acid

C11H20N2O4 — CID 55119006

IUPAC2-(4-propan-2-yloxycarbonyl-1,4-diazepan-1-yl)acetic acid
SMILESCC(C)OC(=O)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C11H20N2O4/c1-9(2)17-11(16)13-5-3-4-12(6-7-13)8-10(14)15/h9H,3-8H2,1-2H3,(H,14,15)
InChIKeyGKGRUUWOVOFWIS-UHFFFAOYSA-N
MW244.29 g/mol
LogP0.62
Rot. Bonds3

About 2-(4-propan-2-yloxycarbonyl-1,4-diazepan-1-yl)acetic acid

2-(4-propan-2-yloxycarbonyl-1,4-diazepan-1-yl)acetic acid (PubChem CID 55119006) has the molecular formula C11H20N2O4 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-(4-propan-2-yloxycarbonyl-1,4-diazepan-1-yl)acetic acid.

Molecular Properties

Compound Name2-(4-propan-2-yloxycarbonyl-1,4-diazepan-1-yl)acetic acid
PubChem CID55119006
Molecular FormulaC11H20N2O4
Molecular Weight244.29 g/mol
Exact Mass244.14
IUPAC Name2-(4-propan-2-yloxycarbonyl-1,4-diazepan-1-yl)acetic acid
SMILESCC(C)OC(=O)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C11H20N2O4/c1-9(2)17-11(16)13-5-3-4-12(6-7-13)8-10(14)15/h9H,3-8H2,1-2H3,(H,14,15)
InChIKeyGKGRUUWOVOFWIS-UHFFFAOYSA-N
XLogP0.62
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(dimethylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
CID 62825178
2-[4-(2-methylhexanoyl)-1,4-diazepan-1-yl]acetic acid
CID 114246008
2-[4-(3-amino-2-methylpropanoyl)-1,4-diazepan-1-yl]acetic acid
CID 62825510
2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
CID 4776245
2-[4-(2-methylbutylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823273
2-[4-[2-(aminomethyl)butanoyl]-1,4-diazepan-1-yl]acetic acid
CID 65228581
2-[4,8-bis(carboxymethyl)-11-(2-hydroxypropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 91490050
2-(4-propan-2-yl-1,4-diazepan-1-yl)acetic acid
CID 62823989
2-[4-(2-propan-2-yloxyacetyl)piperazin-1-yl]acetic acid
CID 112602025
propan-2-yl 4-(cyanomethyl)piperazine-1-carboxylate
CID 63336764
2-[4-(1-cyclopentylethyl)-1,4-diazepan-1-yl]acetic acid
CID 65061835
2-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 63699766

Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-yloxycarbonyl-1,4-diazepan-1-yl)acetic acid?
The IUPAC name of 2-(4-propan-2-yloxycarbonyl-1,4-diazepan-1-yl)acetic acid (CID 55119006) is 2-(4-propan-2-yloxycarbonyl-1,4-diazepan-1-yl)acetic acid.
What is the SMILES notation for 2-(4-propan-2-yloxycarbonyl-1,4-diazepan-1-yl)acetic acid?
The canonical SMILES for 2-(4-propan-2-yloxycarbonyl-1,4-diazepan-1-yl)acetic acid is CC(C)OC(=O)N1CCCN(CC(=O)O)CC1.
What is the InChIKey of 2-(4-propan-2-yloxycarbonyl-1,4-diazepan-1-yl)acetic acid?
The InChIKey is GKGRUUWOVOFWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4/c1-9(2)17-11(16)13-5-3-4-12(6-7-13)8-10(14)15/h9H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 2-(4-propan-2-yloxycarbonyl-1,4-diazepan-1-yl)acetic acid?
2-(4-propan-2-yloxycarbonyl-1,4-diazepan-1-yl)acetic acid has a molecular weight of 244.29 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-yloxycarbonyl-1,4-diazepan-1-yl)acetic acid is sourced from PubChem (CID 55119006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).