4-(azepan-1-yl)-2-(cyclopropylamino)butanoic acid

C13H24N2O2 — CID 55145645

IUPAC4-(azepan-1-yl)-2-(cyclopropylamino)butanoic acid
SMILESO=C(O)C(CCN1CCCCCC1)NC1CC1
InChIInChI=1S/C13H24N2O2/c16-13(17)12(14-11-5-6-11)7-10-15-8-3-1-2-4-9-15/h11-12,14H,1-10H2,(H,16,17)
InChIKeyKEXDGUKBMQXJBT-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.46
Rot. Bonds6

About 4-(azepan-1-yl)-2-(cyclopropylamino)butanoic acid

4-(azepan-1-yl)-2-(cyclopropylamino)butanoic acid (PubChem CID 55145645) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 4-(azepan-1-yl)-2-(cyclopropylamino)butanoic acid.

Molecular Properties

Compound Name4-(azepan-1-yl)-2-(cyclopropylamino)butanoic acid
PubChem CID55145645
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Name4-(azepan-1-yl)-2-(cyclopropylamino)butanoic acid
SMILESO=C(O)C(CCN1CCCCCC1)NC1CC1
InChIInChI=1S/C13H24N2O2/c16-13(17)12(14-11-5-6-11)7-10-15-8-3-1-2-4-9-15/h11-12,14H,1-10H2,(H,16,17)
InChIKeyKEXDGUKBMQXJBT-UHFFFAOYSA-N
XLogP1.46
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cyclopropylamino)-4-(1,1-dioxo-1,4-thiazinan-4-yl)butanoic acid
CID 55142771
2-(cyclopropylamino)-4-(4,4-dimethylpiperidin-1-yl)butanoic acid
CID 63055407
2-(cyclopropylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoic acid
CID 63054189
4-(azocan-1-yl)-2-(propan-2-ylamino)butanoic acid
CID 63030294
2-(cyclopropylamino)-4-(2-propylpiperidin-1-yl)butanoic acid
CID 83062373
2-(cyclopropylamino)-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propanoic acid
CID 55159716
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-(cyclopropylamino)propanoic acid
CID 79935240
2-(cyclopropylamino)-3-(1,1-dioxo-1,4-thiazepan-4-yl)propanoic acid
CID 114083679
2-(cyclopropylamino)-4-(4-cyclopropylpiperazin-1-yl)butanamide
CID 55144900
2-hydroxy-4-piperidin-1-ylbutanoic acid
CID 107841705
ethyl 2-(cyclopropylamino)-4-(4,4-dimethylazepan-1-yl)butanoate
CID 65282142
4-(4-bromopyrazol-1-yl)-2-(cyclopropylamino)butanoic acid
CID 63038808

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-2-(cyclopropylamino)butanoic acid?
The IUPAC name of 4-(azepan-1-yl)-2-(cyclopropylamino)butanoic acid (CID 55145645) is 4-(azepan-1-yl)-2-(cyclopropylamino)butanoic acid.
What is the SMILES notation for 4-(azepan-1-yl)-2-(cyclopropylamino)butanoic acid?
The canonical SMILES for 4-(azepan-1-yl)-2-(cyclopropylamino)butanoic acid is O=C(O)C(CCN1CCCCCC1)NC1CC1.
What is the InChIKey of 4-(azepan-1-yl)-2-(cyclopropylamino)butanoic acid?
The InChIKey is KEXDGUKBMQXJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c16-13(17)12(14-11-5-6-11)7-10-15-8-3-1-2-4-9-15/h11-12,14H,1-10H2,(H,16,17).
What are the key properties of 4-(azepan-1-yl)-2-(cyclopropylamino)butanoic acid?
4-(azepan-1-yl)-2-(cyclopropylamino)butanoic acid has a molecular weight of 240.35 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-2-(cyclopropylamino)butanoic acid is sourced from PubChem (CID 55145645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).