benzyl (2S)-1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrrolidine-2-carboxylate

C19H27NO4 — CID 86687109

IUPACbenzyl (2S)-1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)CCN1CCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C19H27NO4/c1-19(2,3)24-17(21)11-13-20-12-7-10-16(20)18(22)23-14-15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-14H2,1-3H3/t16-/m0/s1
InChIKeyJOEKAVVKBHJNHN-INIZCTEOSA-N
MW333.43 g/mol
LogP2.93
Rot. Bonds6

About benzyl (2S)-1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrrolidine-2-carboxylate

benzyl (2S)-1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrrolidine-2-carboxylate (PubChem CID 86687109) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is benzyl (2S)-1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrrolidine-2-carboxylate
PubChem CID86687109
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Namebenzyl (2S)-1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)CCN1CCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C19H27NO4/c1-19(2,3)24-17(21)11-13-20-12-7-10-16(20)18(22)23-14-15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-14H2,1-3H3/t16-/m0/s1
InChIKeyJOEKAVVKBHJNHN-INIZCTEOSA-N
XLogP2.93
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S)-1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrrolidine-2-carboxylate (CID 86687109) is benzyl (2S)-1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)CCN1CCC[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrrolidine-2-carboxylate?
The InChIKey is JOEKAVVKBHJNHN-INIZCTEOSA-N. The full InChI is InChI=1S/C19H27NO4/c1-19(2,3)24-17(21)11-13-20-12-7-10-16(20)18(22)23-14-15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-14H2,1-3H3/t16-/m0/s1.
What are the key properties of benzyl (2S)-1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrrolidine-2-carboxylate?
benzyl (2S)-1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrrolidine-2-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 86687109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).