1-[(1,4-diazepane-1-carbonylamino)methyl]cyclopentane-1-carboxylic acid

C13H23N3O3 — CID 115434085

IUPAC1-[(1,4-diazepane-1-carbonylamino)methyl]cyclopentane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCCC1)N1CCCNCC1
InChIInChI=1S/C13H23N3O3/c17-11(18)13(4-1-2-5-13)10-15-12(19)16-8-3-6-14-7-9-16/h14H,1-10H2,(H,15,19)(H,17,18)
InChIKeyLMJZPRFQRRCSPY-UHFFFAOYSA-N
MW269.34 g/mol
LogP0.64
Rot. Bonds3

About 1-[(1,4-diazepane-1-carbonylamino)methyl]cyclopentane-1-carboxylic acid

1-[(1,4-diazepane-1-carbonylamino)methyl]cyclopentane-1-carboxylic acid (PubChem CID 115434085) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is 1-[(1,4-diazepane-1-carbonylamino)methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(1,4-diazepane-1-carbonylamino)methyl]cyclopentane-1-carboxylic acid
PubChem CID115434085
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Name1-[(1,4-diazepane-1-carbonylamino)methyl]cyclopentane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCCC1)N1CCCNCC1
InChIInChI=1S/C13H23N3O3/c17-11(18)13(4-1-2-5-13)10-15-12(19)16-8-3-6-14-7-9-16/h14H,1-10H2,(H,15,19)(H,17,18)
InChIKeyLMJZPRFQRRCSPY-UHFFFAOYSA-N
XLogP0.64
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(8-azaspiro[4.5]decane-8-carbonylamino)methyl]cyclobutane-1-carboxylic acid
CID 115446802
1-[[(4-acetyl-1,4-diazepane-1-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115446651
1-[[(4-methyl-1,4-diazepane-1-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115446252
1-[[(2-piperazin-1-ylacetyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 115433571
1-[[(4-ethylpiperidine-1-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 115434102
1-[[(3-aminopiperidine-1-carbonyl)amino]methyl]cycloheptane-1-carboxylic acid
CID 115444749
1-[[(3-methoxy-3-methylpiperidine-1-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 107394038
1-[[(3-methoxypiperidine-1-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 102963018
4-[(morpholine-4-carbonylamino)methyl]oxane-4-carboxylic acid
CID 113310020
1-[(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)methyl]cyclohexane-1-carboxylic acid
CID 115560963
1-(1,4-diazepane-1-carbonyl)-3-ethylpiperidine-3-carboxylic acid
CID 63136520
1-(piperazine-1-carbonylamino)cyclopentane-1-carboxylic acid
CID 61405040

Frequently Asked Questions

What is the IUPAC name of 1-[(1,4-diazepane-1-carbonylamino)methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[(1,4-diazepane-1-carbonylamino)methyl]cyclopentane-1-carboxylic acid (CID 115434085) is 1-[(1,4-diazepane-1-carbonylamino)methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[(1,4-diazepane-1-carbonylamino)methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[(1,4-diazepane-1-carbonylamino)methyl]cyclopentane-1-carboxylic acid is O=C(NCC1(C(=O)O)CCCC1)N1CCCNCC1.
What is the InChIKey of 1-[(1,4-diazepane-1-carbonylamino)methyl]cyclopentane-1-carboxylic acid?
The InChIKey is LMJZPRFQRRCSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3/c17-11(18)13(4-1-2-5-13)10-15-12(19)16-8-3-6-14-7-9-16/h14H,1-10H2,(H,15,19)(H,17,18).
What are the key properties of 1-[(1,4-diazepane-1-carbonylamino)methyl]cyclopentane-1-carboxylic acid?
1-[(1,4-diazepane-1-carbonylamino)methyl]cyclopentane-1-carboxylic acid has a molecular weight of 269.34 g/mol, XLogP of 0.64, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,4-diazepane-1-carbonylamino)methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 115434085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).