methyl (2S)-1-(4-propan-2-yloxybenzoyl)pyrrolidine-2-carboxylate

C16H21NO4 — CID 908743

IUPACmethyl (2S)-1-(4-propan-2-yloxybenzoyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C16H21NO4/c1-11(2)21-13-8-6-12(7-9-13)15(18)17-10-4-5-14(17)16(19)20-3/h6-9,11,14H,4-5,10H2,1-3H3/t14-/m0/s1
InChIKeyDXDRURBQEXUZKS-AWEZNQCLSA-N
MW291.35 g/mol
LogP2.25
Rot. Bonds4

About methyl (2S)-1-(4-propan-2-yloxybenzoyl)pyrrolidine-2-carboxylate

methyl (2S)-1-(4-propan-2-yloxybenzoyl)pyrrolidine-2-carboxylate (PubChem CID 908743) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl (2S)-1-(4-propan-2-yloxybenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-(4-propan-2-yloxybenzoyl)pyrrolidine-2-carboxylate
PubChem CID908743
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namemethyl (2S)-1-(4-propan-2-yloxybenzoyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C16H21NO4/c1-11(2)21-13-8-6-12(7-9-13)15(18)17-10-4-5-14(17)16(19)20-3/h6-9,11,14H,4-5,10H2,1-3H3/t14-/m0/s1
InChIKeyDXDRURBQEXUZKS-AWEZNQCLSA-N
XLogP2.25
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-(4-propan-2-yloxybenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-(4-propan-2-yloxybenzoyl)pyrrolidine-2-carboxylate (CID 908743) is methyl (2S)-1-(4-propan-2-yloxybenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-(4-propan-2-yloxybenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-(4-propan-2-yloxybenzoyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)c1ccc(OC(C)C)cc1.
What is the InChIKey of methyl (2S)-1-(4-propan-2-yloxybenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is DXDRURBQEXUZKS-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11(2)21-13-8-6-12(7-9-13)15(18)17-10-4-5-14(17)16(19)20-3/h6-9,11,14H,4-5,10H2,1-3H3/t14-/m0/s1.
What are the key properties of methyl (2S)-1-(4-propan-2-yloxybenzoyl)pyrrolidine-2-carboxylate?
methyl (2S)-1-(4-propan-2-yloxybenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-(4-propan-2-yloxybenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 908743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).