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

C12H22N2O2 — CID 65458095

IUPAC2-[4-(cyclobutylmethyl)-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(CC2CCC2)CC1
InChIInChI=1S/C12H22N2O2/c15-12(16)10-14-6-2-5-13(7-8-14)9-11-3-1-4-11/h11H,1-10H2,(H,15,16)
InChIKeyWCTDPMFNWJNIIU-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.88
Rot. Bonds4

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

2-[4-(cyclobutylmethyl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 65458095) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-[4-(cyclobutylmethyl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(cyclobutylmethyl)-1,4-diazepan-1-yl]acetic acid
PubChem CID65458095
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name2-[4-(cyclobutylmethyl)-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(CC2CCC2)CC1
InChIInChI=1S/C12H22N2O2/c15-12(16)10-14-6-2-5-13(7-8-14)9-11-3-1-4-11/h11H,1-10H2,(H,15,16)
InChIKeyWCTDPMFNWJNIIU-UHFFFAOYSA-N
XLogP0.88
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 62824701
1-(cyclobutylmethyl)azetidine
CID 89347168
2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
CID 4776245
2-[4-(1-cyclobutylpropan-2-yl)-1,4-diazepan-1-yl]acetic acid
CID 113490288
2-[(3R)-4-(cyclobutylmethyl)-3-methylpiperazin-1-yl]acetic acid
CID 166175457
2-[4-(carboxymethyl)-1,4,8-triazabicyclo[6.6.2]hexadecan-11-yl]acetic acid
CID 67426913
2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid;tetrahydrochloride
CID 15490221
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
2-[1-(cyclopentylmethyl)piperidin-4-yl]acetic acid
CID 79608698
2-[4-[3-(2-methylpropyl)cyclohexyl]-1,4-diazepan-1-yl]acetic acid
CID 107430433
2-[4-(2,6-dimethylpiperidine-1-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 62823055
2-[7,14-bis(carboxymethyl)-1,4-dioxa-7,10,14-triazacyclohexadec-10-yl]acetic acid
CID 101053388

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclobutylmethyl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(cyclobutylmethyl)-1,4-diazepan-1-yl]acetic acid (CID 65458095) is 2-[4-(cyclobutylmethyl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(cyclobutylmethyl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(cyclobutylmethyl)-1,4-diazepan-1-yl]acetic acid is O=C(O)CN1CCCN(CC2CCC2)CC1.
What is the InChIKey of 2-[4-(cyclobutylmethyl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is WCTDPMFNWJNIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c15-12(16)10-14-6-2-5-13(7-8-14)9-11-3-1-4-11/h11H,1-10H2,(H,15,16).
What are the key properties of 2-[4-(cyclobutylmethyl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(cyclobutylmethyl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 226.32 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclobutylmethyl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 65458095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).