2-propan-2-yloxyethyl 4-[(3S)-3-carbamoylpiperidin-1-yl]benzoate

C18H26N2O4 — CID 94501750

IUPAC2-propan-2-yloxyethyl 4-[(3S)-3-carbamoylpiperidin-1-yl]benzoate
SMILESCC(C)OCCOC(=O)c1ccc(N2CCC[C@H](C(N)=O)C2)cc1
InChIInChI=1S/C18H26N2O4/c1-13(2)23-10-11-24-18(22)14-5-7-16(8-6-14)20-9-3-4-15(12-20)17(19)21/h5-8,13,15H,3-4,9-12H2,1-2H3,(H2,19,21)/t15-/m0/s1
InChIKeyKCXQRMVYUPJUNJ-HNNXBMFYSA-N
MW334.42 g/mol
LogP1.97
Rot. Bonds7

About 2-propan-2-yloxyethyl 4-[(3S)-3-carbamoylpiperidin-1-yl]benzoate

2-propan-2-yloxyethyl 4-[(3S)-3-carbamoylpiperidin-1-yl]benzoate (PubChem CID 94501750) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-propan-2-yloxyethyl 4-[(3S)-3-carbamoylpiperidin-1-yl]benzoate.

Molecular Properties

Compound Name2-propan-2-yloxyethyl 4-[(3S)-3-carbamoylpiperidin-1-yl]benzoate
PubChem CID94501750
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name2-propan-2-yloxyethyl 4-[(3S)-3-carbamoylpiperidin-1-yl]benzoate
SMILESCC(C)OCCOC(=O)c1ccc(N2CCC[C@H](C(N)=O)C2)cc1
InChIInChI=1S/C18H26N2O4/c1-13(2)23-10-11-24-18(22)14-5-7-16(8-6-14)20-9-3-4-15(12-20)17(19)21/h5-8,13,15H,3-4,9-12H2,1-2H3,(H2,19,21)/t15-/m0/s1
InChIKeyKCXQRMVYUPJUNJ-HNNXBMFYSA-N
XLogP1.97
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-propan-2-yloxyethyl 4-[(3S)-3-carbamoylpiperidin-1-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxyethyl 4-[(3S)-3-carbamoylpiperidin-1-yl]benzoate?
The IUPAC name of 2-propan-2-yloxyethyl 4-[(3S)-3-carbamoylpiperidin-1-yl]benzoate (CID 94501750) is 2-propan-2-yloxyethyl 4-[(3S)-3-carbamoylpiperidin-1-yl]benzoate.
What is the SMILES notation for 2-propan-2-yloxyethyl 4-[(3S)-3-carbamoylpiperidin-1-yl]benzoate?
The canonical SMILES for 2-propan-2-yloxyethyl 4-[(3S)-3-carbamoylpiperidin-1-yl]benzoate is CC(C)OCCOC(=O)c1ccc(N2CCC[C@H](C(N)=O)C2)cc1.
What is the InChIKey of 2-propan-2-yloxyethyl 4-[(3S)-3-carbamoylpiperidin-1-yl]benzoate?
The InChIKey is KCXQRMVYUPJUNJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-13(2)23-10-11-24-18(22)14-5-7-16(8-6-14)20-9-3-4-15(12-20)17(19)21/h5-8,13,15H,3-4,9-12H2,1-2H3,(H2,19,21)/t15-/m0/s1.
What are the key properties of 2-propan-2-yloxyethyl 4-[(3S)-3-carbamoylpiperidin-1-yl]benzoate?
2-propan-2-yloxyethyl 4-[(3S)-3-carbamoylpiperidin-1-yl]benzoate has a molecular weight of 334.42 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxyethyl 4-[(3S)-3-carbamoylpiperidin-1-yl]benzoate is sourced from PubChem (CID 94501750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).