benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate

C16H23NO2 — CID 58597841

IUPACbenzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate
SMILESCC(C)C[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C16H23NO2/c1-13(2)11-15-9-6-10-17(15)16(18)19-12-14-7-4-3-5-8-14/h3-5,7-8,13,15H,6,9-12H2,1-2H3/t15-/m0/s1
InChIKeyOSUIQKIDPWICLJ-HNNXBMFYSA-N
MW261.37 g/mol
LogP3.83
Rot. Bonds4

About benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate

benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate (PubChem CID 58597841) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate
PubChem CID58597841
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Namebenzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate
SMILESCC(C)C[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C16H23NO2/c1-13(2)11-15-9-6-10-17(15)16(18)19-12-14-7-4-3-5-8-14/h3-5,7-8,13,15H,6,9-12H2,1-2H3/t15-/m0/s1
InChIKeyOSUIQKIDPWICLJ-HNNXBMFYSA-N
XLogP3.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl (2R)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 101038867
benzyl (2S)-2-(2-hydroxypropoxymethyl)pyrrolidine-1-carboxylate
CID 177494316
benzyl (2S)-2-[[[(2S)-2-aminopropanoyl]-methylamino]methyl]pyrrolidine-1-carboxylate
CID 66564868
benzyl 2-(sulfanylmethyl)piperidine-1-carboxylate
CID 171314813
benzyl 2-(3-hydroxypentyl)pyrrolidine-1-carboxylate
CID 10493800
benzyl (2S)-2-(1-bromoethyl)pyrrolidine-1-carboxylate
CID 67770305
benzyl (2S)-2-phenacylpyrrolidine-1-carboxylate
CID 164675638
benzyl 2-(acetyloxymethyl)piperidine-1-carboxylate
CID 23212404
benzyl 2-(chlorosulfonylmethyl)pyrrolidine-1-carboxylate
CID 47002984
benzyl (2S)-2-[(2S)-2-aminopropanoyl]pyrrolidine-1-carboxylate
CID 10869549
benzyl (2R)-2-[[(2-aminoacetyl)-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
CID 96552631
benzyl (2R)-2-[[[(2S)-2-aminopropanoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
CID 96552692

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate (CID 58597841) is benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate is CC(C)C[C@@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate?
The InChIKey is OSUIQKIDPWICLJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-13(2)11-15-9-6-10-17(15)16(18)19-12-14-7-4-3-5-8-14/h3-5,7-8,13,15H,6,9-12H2,1-2H3/t15-/m0/s1.
What are the key properties of benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate?
benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate has a molecular weight of 261.37 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 58597841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).