2-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-1,4-diazepan-1-yl]acetic acid

C13H24N4O3 — CID 62824340

IUPAC2-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-1,4-diazepan-1-yl]acetic acid
SMILESNCC1CCN(C(=O)N2CCCN(CC(=O)O)CC2)C1
InChIInChI=1S/C13H24N4O3/c14-8-11-2-5-17(9-11)13(20)16-4-1-3-15(6-7-16)10-12(18)19/h11H,1-10,14H2,(H,18,19)
InChIKeyRHZYJOKFGNBJCK-UHFFFAOYSA-N
MW284.36 g/mol
LogP-0.52
Rot. Bonds3

About 2-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-1,4-diazepan-1-yl]acetic acid

2-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-1,4-diazepan-1-yl]acetic acid (PubChem CID 62824340) has the molecular formula C13H24N4O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-1,4-diazepan-1-yl]acetic acid
PubChem CID62824340
Molecular FormulaC13H24N4O3
Molecular Weight284.36 g/mol
Exact Mass284.18
IUPAC Name2-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-1,4-diazepan-1-yl]acetic acid
SMILESNCC1CCN(C(=O)N2CCCN(CC(=O)O)CC2)C1
InChIInChI=1S/C13H24N4O3/c14-8-11-2-5-17(9-11)13(20)16-4-1-3-15(6-7-16)10-12(18)19/h11H,1-10,14H2,(H,18,19)
InChIKeyRHZYJOKFGNBJCK-UHFFFAOYSA-N
XLogP-0.52
TPSA90.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-1,4-diazepan-1-yl]acetic acid
CID 64597622
1-[3-(aminomethyl)pyrrolidine-1-carbonyl]piperidine-3-carboxylic acid
CID 62064175
2-[4-(2-carbamoylpyrrolidine-1-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 62824831
2-[4-(2,6-dimethylpiperidine-1-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 62823055
3-(aminomethyl)pyrrolidine-1-carboxylic acid
CID 18470958
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
1-[3-(aminomethyl)pyrrolidine-1-carbonyl]-4-ethylpiperidine-4-carboxylic acid
CID 63127514
azetidin-1-yl-[3-(2,2-dimethylpropyl)pyrrolidin-1-yl]methanone
CID 164775434
2-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 62825334
2-[4-(cyclobutylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 65458095
2-[4-[cyclopropyl(cyclopropylmethyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 64520803

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-1,4-diazepan-1-yl]acetic acid (CID 62824340) is 2-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-1,4-diazepan-1-yl]acetic acid is NCC1CCN(C(=O)N2CCCN(CC(=O)O)CC2)C1.
What is the InChIKey of 2-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-1,4-diazepan-1-yl]acetic acid?
The InChIKey is RHZYJOKFGNBJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O3/c14-8-11-2-5-17(9-11)13(20)16-4-1-3-15(6-7-16)10-12(18)19/h11H,1-10,14H2,(H,18,19).
What are the key properties of 2-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-1,4-diazepan-1-yl]acetic acid?
2-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-1,4-diazepan-1-yl]acetic acid has a molecular weight of 284.36 g/mol, XLogP of -0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 62824340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).