2-(1,4-diazepane-1-carbonylamino)-1-methylcyclopentane-1-carboxylic acid

C13H23N3O3 — CID 82762966

IUPAC2-(1,4-diazepane-1-carbonylamino)-1-methylcyclopentane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCC1NC(=O)N1CCCNCC1
InChIInChI=1S/C13H23N3O3/c1-13(11(17)18)5-2-4-10(13)15-12(19)16-8-3-6-14-7-9-16/h10,14H,2-9H2,1H3,(H,15,19)(H,17,18)
InChIKeyIQUPNULCSKJLRU-UHFFFAOYSA-N
MW269.34 g/mol
LogP0.63
Rot. Bonds2

About 2-(1,4-diazepane-1-carbonylamino)-1-methylcyclopentane-1-carboxylic acid

2-(1,4-diazepane-1-carbonylamino)-1-methylcyclopentane-1-carboxylic acid (PubChem CID 82762966) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is 2-(1,4-diazepane-1-carbonylamino)-1-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-(1,4-diazepane-1-carbonylamino)-1-methylcyclopentane-1-carboxylic acid
PubChem CID82762966
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Name2-(1,4-diazepane-1-carbonylamino)-1-methylcyclopentane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCC1NC(=O)N1CCCNCC1
InChIInChI=1S/C13H23N3O3/c1-13(11(17)18)5-2-4-10(13)15-12(19)16-8-3-6-14-7-9-16/h10,14H,2-9H2,1H3,(H,15,19)(H,17,18)
InChIKeyIQUPNULCSKJLRU-UHFFFAOYSA-N
XLogP0.63
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-2-(piperazine-1-carbonylamino)cyclopentane-1-carboxylic acid
CID 82762890
1-methyl-2-(pyrrolidine-1-carbonylamino)cyclohexane-1-carboxylic acid
CID 83213759
2-(azepane-1-carbonylamino)-1-methylcyclohexane-1-carboxylic acid
CID 83213614
1-methyl-2-(piperidine-1-carbonylamino)cyclohexane-1-carboxylic acid
CID 83214218
2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]-1-methylcyclopentane-1-carboxylic acid
CID 82765389
1-methyl-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 82765079
1-methyl-2-[(4-propan-2-ylpiperidine-1-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 103500550
2-[(4-ethyl-4-methylpiperidine-1-carbonyl)amino]-1-methylcyclopentane-1-carboxylic acid
CID 82764153
2-[(3-hydroxy-3-methylpyrrolidine-1-carbonyl)amino]-1-methylcyclopentane-1-carboxylic acid
CID 103357296
1-methyl-2-[(3-methylpiperidine-3-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 82763010
3-methyl-4-(piperazine-1-carbonylamino)oxolane-3-carboxylic acid
CID 66248781
2-[(2,6-dimethylthiomorpholine-4-carbonyl)amino]-1-methylcyclopentane-1-carboxylic acid
CID 82765853

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepane-1-carbonylamino)-1-methylcyclopentane-1-carboxylic acid?
The IUPAC name of 2-(1,4-diazepane-1-carbonylamino)-1-methylcyclopentane-1-carboxylic acid (CID 82762966) is 2-(1,4-diazepane-1-carbonylamino)-1-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-(1,4-diazepane-1-carbonylamino)-1-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for 2-(1,4-diazepane-1-carbonylamino)-1-methylcyclopentane-1-carboxylic acid is CC1(C(=O)O)CCCC1NC(=O)N1CCCNCC1.
What is the InChIKey of 2-(1,4-diazepane-1-carbonylamino)-1-methylcyclopentane-1-carboxylic acid?
The InChIKey is IQUPNULCSKJLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-13(11(17)18)5-2-4-10(13)15-12(19)16-8-3-6-14-7-9-16/h10,14H,2-9H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 2-(1,4-diazepane-1-carbonylamino)-1-methylcyclopentane-1-carboxylic acid?
2-(1,4-diazepane-1-carbonylamino)-1-methylcyclopentane-1-carboxylic acid has a molecular weight of 269.34 g/mol, XLogP of 0.63, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepane-1-carbonylamino)-1-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 82762966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).