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

C12H21N3O3 — CID 62825334

IUPAC2-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(C(=O)C2CCCN2)CC1
InChIInChI=1S/C12H21N3O3/c16-11(17)9-14-5-2-6-15(8-7-14)12(18)10-3-1-4-13-10/h10,13H,1-9H2,(H,16,17)
InChIKeyFNTAFROAAMDQPY-UHFFFAOYSA-N
MW255.32 g/mol
LogP-0.64
Rot. Bonds3

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

2-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 62825334) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]acetic acid
PubChem CID62825334
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name2-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(C(=O)C2CCCN2)CC1
InChIInChI=1S/C12H21N3O3/c16-11(17)9-14-5-2-6-15(8-7-14)12(18)10-3-1-4-13-10/h10,13H,1-9H2,(H,16,17)
InChIKeyFNTAFROAAMDQPY-UHFFFAOYSA-N
XLogP-0.64
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3-methylpiperidine-2-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 107068136
methyl 2-[4-[(2R)-pyrrolidine-2-carbonyl]piperazin-1-yl]acetate
CID 93376360
pyrrolidin-1-yl(pyrrolidin-2-yl)methanone
CID 550904
(4-benzyl-1,4-diazepan-1-yl)-[(2S)-pyrrolidin-2-yl]methanone
CID 119399417
N,N-dimethyl-2-[4-[(2R)-pyrrolidine-2-carbonyl]piperazin-1-yl]acetamide
CID 103813307
N-methyl-2-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]acetamide
CID 60717609
1-[4-[(2S)-pyrrolidine-2-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 55002826
(4-ethylpiperazin-1-yl)-pyrrolidin-2-ylmethanone;dihydrochloride
CID 119032238
1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
CID 119112195
2-[4-(2-methylpyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 79384809
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride
CID 119838980
[4-(2-methylpropyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride
CID 119831585

Frequently Asked Questions

What is the IUPAC name of 2-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]acetic acid (CID 62825334) is 2-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]acetic acid is O=C(O)CN1CCCN(C(=O)C2CCCN2)CC1.
What is the InChIKey of 2-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is FNTAFROAAMDQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c16-11(17)9-14-5-2-6-15(8-7-14)12(18)10-3-1-4-13-10/h10,13H,1-9H2,(H,16,17).
What are the key properties of 2-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 255.32 g/mol, XLogP of -0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 62825334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).