2-[4-(6-oxopiperidine-3-carbonyl)-1,4-diazepan-1-yl]acetic acid

C13H21N3O4 — CID 83193169

IUPAC2-[4-(6-oxopiperidine-3-carbonyl)-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(C(=O)C2CCC(=O)NC2)CC1
InChIInChI=1S/C13H21N3O4/c17-11-3-2-10(8-14-11)13(20)16-5-1-4-15(6-7-16)9-12(18)19/h10H,1-9H2,(H,14,17)(H,18,19)
InChIKeyMLPADYRVNKPATP-UHFFFAOYSA-N
MW283.33 g/mol
LogP-0.87
Rot. Bonds3

About 2-[4-(6-oxopiperidine-3-carbonyl)-1,4-diazepan-1-yl]acetic acid

2-[4-(6-oxopiperidine-3-carbonyl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 83193169) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-[4-(6-oxopiperidine-3-carbonyl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(6-oxopiperidine-3-carbonyl)-1,4-diazepan-1-yl]acetic acid
PubChem CID83193169
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name2-[4-(6-oxopiperidine-3-carbonyl)-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(C(=O)C2CCC(=O)NC2)CC1
InChIInChI=1S/C13H21N3O4/c17-11-3-2-10(8-14-11)13(20)16-5-1-4-15(6-7-16)9-12(18)19/h10H,1-9H2,(H,14,17)(H,18,19)
InChIKeyMLPADYRVNKPATP-UHFFFAOYSA-N
XLogP-0.87
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(azepane-1-carbonyl)piperidin-2-one
CID 112728735
5-(azocane-1-carbonyl)piperidin-2-one
CID 112728799
5-[4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-1,4-diazepane-1-carbonyl]piperidin-2-one
CID 134703056
5-[4-(cyclopropylmethyl)piperazine-1-carbonyl]piperidin-2-one
CID 112732285
5-(4-methyl-1,4-diazepane-1-carbonyl)piperidin-2-one
CID 112729081
5-(4-pent-4-enoyl-1,4-diazepane-1-carbonyl)piperidin-2-one
CID 135090162
2-[4-[(6-oxopiperidin-3-yl)carbamoyl]piperazin-1-yl]acetic acid
CID 63660923
3-[1-(6-oxopiperidine-3-carbonyl)piperidin-3-yl]propanoic acid
CID 83193168
4-(6-oxopiperidine-3-carbonyl)piperazine-1-sulfonamide
CID 78954698
4-(4-propanoyl-1,4-diazepane-1-carbonyl)pyrrolidin-2-one
CID 78983335
5-[4-(aminomethyl)piperidine-1-carbonyl]piperidin-2-one
CID 81470340
2-[1-(6-oxopiperidine-3-carbonyl)pyrrolidin-3-yl]acetic acid
CID 83192169

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-oxopiperidine-3-carbonyl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(6-oxopiperidine-3-carbonyl)-1,4-diazepan-1-yl]acetic acid (CID 83193169) is 2-[4-(6-oxopiperidine-3-carbonyl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(6-oxopiperidine-3-carbonyl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(6-oxopiperidine-3-carbonyl)-1,4-diazepan-1-yl]acetic acid is O=C(O)CN1CCCN(C(=O)C2CCC(=O)NC2)CC1.
What is the InChIKey of 2-[4-(6-oxopiperidine-3-carbonyl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is MLPADYRVNKPATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c17-11-3-2-10(8-14-11)13(20)16-5-1-4-15(6-7-16)9-12(18)19/h10H,1-9H2,(H,14,17)(H,18,19).
What are the key properties of 2-[4-(6-oxopiperidine-3-carbonyl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(6-oxopiperidine-3-carbonyl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 283.33 g/mol, XLogP of -0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-oxopiperidine-3-carbonyl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 83193169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).