ethyl 1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylate

C17H25NO2 — CID 57304770

IUPACethyl 1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CN(Cc2ccccc2)CC1C(C)C
InChIInChI=1S/C17H25NO2/c1-4-20-17(19)16-12-18(11-15(16)13(2)3)10-14-8-6-5-7-9-14/h5-9,13,15-16H,4,10-12H2,1-3H3
InChIKeyVSFDSTZZZGBTLP-UHFFFAOYSA-N
MW275.39 g/mol
LogP2.95
Rot. Bonds5

About ethyl 1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylate

ethyl 1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylate (PubChem CID 57304770) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is ethyl 1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylate
PubChem CID57304770
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Nameethyl 1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CN(Cc2ccccc2)CC1C(C)C
InChIInChI=1S/C17H25NO2/c1-4-20-17(19)16-12-18(11-15(16)13(2)3)10-14-8-6-5-7-9-14/h5-9,13,15-16H,4,10-12H2,1-3H3
InChIKeyVSFDSTZZZGBTLP-UHFFFAOYSA-N
XLogP2.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-benzyl-4-(2-methylpropyl)pyrrolidine-3-carboxylate
CID 20662771
3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate
CID 155095649
ethyl (4R)-1-benzyl-4-methylpyrrolidine-3-carboxylate
CID 145004626
(3S,4R)-1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylic acid;hydrochloride
CID 67998457
ethyl (3R,4S)-1-benzyl-4-phenylpyrrolidine-3-carboxylate
CID 12922289
ethyl 1-benzyl-4-hydroxypiperidine-3-carboxylate;hydrochloride
CID 165176370
1-benzyl-N-cyclopropyl-4-propan-2-ylpyrrolidine-3-carboxamide
CID 155963829
ethyl 1-benzyl-4-octylpyrrolidine-3-carboxylate
CID 118368119
ethyl (3R,4S)-1-benzyl-4-(3,5-dimethoxyphenyl)pyrrolidine-3-carboxylate
CID 172878554
ethyl (2R)-2-[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]propanoate
CID 175923548
ethyl (3S,4S)-3-amino-1-benzylpiperidine-4-carboxylate;dihydrochloride
CID 155921053
ethyl 1-benzyl-3-ethylpiperidine-4-carboxylate
CID 146401947

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylate (CID 57304770) is ethyl 1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylate is CCOC(=O)C1CN(Cc2ccccc2)CC1C(C)C.
What is the InChIKey of ethyl 1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylate?
The InChIKey is VSFDSTZZZGBTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-4-20-17(19)16-12-18(11-15(16)13(2)3)10-14-8-6-5-7-9-14/h5-9,13,15-16H,4,10-12H2,1-3H3.
What are the key properties of ethyl 1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylate?
ethyl 1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylate has a molecular weight of 275.39 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylate is sourced from PubChem (CID 57304770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).