3-(phenylmethoxycarbonylamino)-4-(trimethylazaniumyl)butanoate

C15H22N2O4 — CID 13393130

IUPAC3-(phenylmethoxycarbonylamino)-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)CC(CC(=O)[O-])NC(=O)OCc1ccccc1
InChIInChI=1S/C15H22N2O4/c1-17(2,3)10-13(9-14(18)19)16-15(20)21-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H-,16,18,19,20)
InChIKeyYDPNHEPKFBNVAV-UHFFFAOYSA-N
MW294.35 g/mol
LogP0.13
Rot. Bonds7

About 3-(phenylmethoxycarbonylamino)-4-(trimethylazaniumyl)butanoate

3-(phenylmethoxycarbonylamino)-4-(trimethylazaniumyl)butanoate (PubChem CID 13393130) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-(phenylmethoxycarbonylamino)-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-(phenylmethoxycarbonylamino)-4-(trimethylazaniumyl)butanoate
PubChem CID13393130
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name3-(phenylmethoxycarbonylamino)-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)CC(CC(=O)[O-])NC(=O)OCc1ccccc1
InChIInChI=1S/C15H22N2O4/c1-17(2,3)10-13(9-14(18)19)16-15(20)21-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H-,16,18,19,20)
InChIKeyYDPNHEPKFBNVAV-UHFFFAOYSA-N
XLogP0.13
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(phenylmethoxycarbonylamino)-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-(phenylmethoxycarbonylamino)-4-(trimethylazaniumyl)butanoate (CID 13393130) is 3-(phenylmethoxycarbonylamino)-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-(phenylmethoxycarbonylamino)-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-(phenylmethoxycarbonylamino)-4-(trimethylazaniumyl)butanoate is C[N+](C)(C)CC(CC(=O)[O-])NC(=O)OCc1ccccc1.
What is the InChIKey of 3-(phenylmethoxycarbonylamino)-4-(trimethylazaniumyl)butanoate?
The InChIKey is YDPNHEPKFBNVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-17(2,3)10-13(9-14(18)19)16-15(20)21-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H-,16,18,19,20).
What are the key properties of 3-(phenylmethoxycarbonylamino)-4-(trimethylazaniumyl)butanoate?
3-(phenylmethoxycarbonylamino)-4-(trimethylazaniumyl)butanoate has a molecular weight of 294.35 g/mol, XLogP of 0.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenylmethoxycarbonylamino)-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 13393130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).