methyl (3S)-3-cyclopentyl-4-oxo-4-[(2S)-2-propan-2-ylpyrrolidin-1-yl]butanoate

C17H29NO3 — CID 58226604

IUPACmethyl (3S)-3-cyclopentyl-4-oxo-4-[(2S)-2-propan-2-ylpyrrolidin-1-yl]butanoate
SMILESCOC(=O)C[C@H](C(=O)N1CCC[C@H]1C(C)C)C1CCCC1
InChIInChI=1S/C17H29NO3/c1-12(2)15-9-6-10-18(15)17(20)14(11-16(19)21-3)13-7-4-5-8-13/h12-15H,4-11H2,1-3H3/t14-,15-/m0/s1
InChIKeyHBKCCMUAVBDDLQ-GJZGRUSLSA-N
MW295.42 g/mol
LogP3.00
Rot. Bonds5

About methyl (3S)-3-cyclopentyl-4-oxo-4-[(2S)-2-propan-2-ylpyrrolidin-1-yl]butanoate

methyl (3S)-3-cyclopentyl-4-oxo-4-[(2S)-2-propan-2-ylpyrrolidin-1-yl]butanoate (PubChem CID 58226604) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is methyl (3S)-3-cyclopentyl-4-oxo-4-[(2S)-2-propan-2-ylpyrrolidin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl (3S)-3-cyclopentyl-4-oxo-4-[(2S)-2-propan-2-ylpyrrolidin-1-yl]butanoate
PubChem CID58226604
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Namemethyl (3S)-3-cyclopentyl-4-oxo-4-[(2S)-2-propan-2-ylpyrrolidin-1-yl]butanoate
SMILESCOC(=O)C[C@H](C(=O)N1CCC[C@H]1C(C)C)C1CCCC1
InChIInChI=1S/C17H29NO3/c1-12(2)15-9-6-10-18(15)17(20)14(11-16(19)21-3)13-7-4-5-8-13/h12-15H,4-11H2,1-3H3/t14-,15-/m0/s1
InChIKeyHBKCCMUAVBDDLQ-GJZGRUSLSA-N
XLogP3.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-cyclopentyl-4-oxo-4-[(2S)-2-propan-2-ylpyrrolidin-1-yl]butanoate?
The IUPAC name of methyl (3S)-3-cyclopentyl-4-oxo-4-[(2S)-2-propan-2-ylpyrrolidin-1-yl]butanoate (CID 58226604) is methyl (3S)-3-cyclopentyl-4-oxo-4-[(2S)-2-propan-2-ylpyrrolidin-1-yl]butanoate.
What is the SMILES notation for methyl (3S)-3-cyclopentyl-4-oxo-4-[(2S)-2-propan-2-ylpyrrolidin-1-yl]butanoate?
The canonical SMILES for methyl (3S)-3-cyclopentyl-4-oxo-4-[(2S)-2-propan-2-ylpyrrolidin-1-yl]butanoate is COC(=O)C[C@H](C(=O)N1CCC[C@H]1C(C)C)C1CCCC1.
What is the InChIKey of methyl (3S)-3-cyclopentyl-4-oxo-4-[(2S)-2-propan-2-ylpyrrolidin-1-yl]butanoate?
The InChIKey is HBKCCMUAVBDDLQ-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H29NO3/c1-12(2)15-9-6-10-18(15)17(20)14(11-16(19)21-3)13-7-4-5-8-13/h12-15H,4-11H2,1-3H3/t14-,15-/m0/s1.
What are the key properties of methyl (3S)-3-cyclopentyl-4-oxo-4-[(2S)-2-propan-2-ylpyrrolidin-1-yl]butanoate?
methyl (3S)-3-cyclopentyl-4-oxo-4-[(2S)-2-propan-2-ylpyrrolidin-1-yl]butanoate has a molecular weight of 295.42 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-cyclopentyl-4-oxo-4-[(2S)-2-propan-2-ylpyrrolidin-1-yl]butanoate is sourced from PubChem (CID 58226604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).