2-[4-[1-(aminomethyl)cyclopentanecarbonyl]-1,4-diazepan-1-yl]acetic acid

C14H25N3O3 — CID 115435248

IUPAC2-[4-[1-(aminomethyl)cyclopentanecarbonyl]-1,4-diazepan-1-yl]acetic acid
SMILESNCC1(C(=O)N2CCCN(CC(=O)O)CC2)CCCC1
InChIInChI=1S/C14H25N3O3/c15-11-14(4-1-2-5-14)13(20)17-7-3-6-16(8-9-17)10-12(18)19/h1-11,15H2,(H,18,19)
InChIKeyVHWGQMUYFKOMLO-UHFFFAOYSA-N
MW283.37 g/mol
LogP0.12
Rot. Bonds4

About 2-[4-[1-(aminomethyl)cyclopentanecarbonyl]-1,4-diazepan-1-yl]acetic acid

2-[4-[1-(aminomethyl)cyclopentanecarbonyl]-1,4-diazepan-1-yl]acetic acid (PubChem CID 115435248) has the molecular formula C14H25N3O3 and a molecular weight of 283.37 g/mol. Its IUPAC name is 2-[4-[1-(aminomethyl)cyclopentanecarbonyl]-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-(aminomethyl)cyclopentanecarbonyl]-1,4-diazepan-1-yl]acetic acid
PubChem CID115435248
Molecular FormulaC14H25N3O3
Molecular Weight283.37 g/mol
Exact Mass283.19
IUPAC Name2-[4-[1-(aminomethyl)cyclopentanecarbonyl]-1,4-diazepan-1-yl]acetic acid
SMILESNCC1(C(=O)N2CCCN(CC(=O)O)CC2)CCCC1
InChIInChI=1S/C14H25N3O3/c15-11-14(4-1-2-5-14)13(20)17-7-3-6-16(8-9-17)10-12(18)19/h1-11,15H2,(H,18,19)
InChIKeyVHWGQMUYFKOMLO-UHFFFAOYSA-N
XLogP0.12
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(aminomethyl)cyclopentyl]-(azepan-1-yl)methanone;hydrochloride
CID 119669538
[1-(aminomethyl)cyclopentyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 55038317
[1-(aminomethyl)cyclopropyl]-piperidin-1-ylmethanone
CID 80587175
2-[4-(3-methylpyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 63142520
[1-(aminomethyl)cyclohexyl]-[4-(3-methylbutyl)piperazin-1-yl]methanone
CID 115437590
2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
CID 4776245
2-[4-(7-aminoheptanoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823391
2-[1-[1-(aminomethyl)cycloheptanecarbonyl]piperidin-4-yl]acetic acid
CID 115444228
[1-(aminomethyl)cyclopentyl]-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107404093
3-[1-[1-(aminomethyl)cyclopentanecarbonyl]piperidin-4-yl]propanoic acid
CID 115435232
2-[4-(3-amino-2-methylpropanoyl)-1,4-diazepan-1-yl]acetic acid
CID 62825510
[1-(aminomethyl)cyclopentyl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 81494206

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(aminomethyl)cyclopentanecarbonyl]-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-[1-(aminomethyl)cyclopentanecarbonyl]-1,4-diazepan-1-yl]acetic acid (CID 115435248) is 2-[4-[1-(aminomethyl)cyclopentanecarbonyl]-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[1-(aminomethyl)cyclopentanecarbonyl]-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[1-(aminomethyl)cyclopentanecarbonyl]-1,4-diazepan-1-yl]acetic acid is NCC1(C(=O)N2CCCN(CC(=O)O)CC2)CCCC1.
What is the InChIKey of 2-[4-[1-(aminomethyl)cyclopentanecarbonyl]-1,4-diazepan-1-yl]acetic acid?
The InChIKey is VHWGQMUYFKOMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O3/c15-11-14(4-1-2-5-14)13(20)17-7-3-6-16(8-9-17)10-12(18)19/h1-11,15H2,(H,18,19).
What are the key properties of 2-[4-[1-(aminomethyl)cyclopentanecarbonyl]-1,4-diazepan-1-yl]acetic acid?
2-[4-[1-(aminomethyl)cyclopentanecarbonyl]-1,4-diazepan-1-yl]acetic acid has a molecular weight of 283.37 g/mol, XLogP of 0.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(aminomethyl)cyclopentanecarbonyl]-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 115435248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).