tert-butyl 2-(3-phenylbutylcarbamoyl)pyrrolidine-1-carboxylate

C20H30N2O3 — CID 110607489

IUPACtert-butyl 2-(3-phenylbutylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCC(CCNC(=O)C1CCCN1C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C20H30N2O3/c1-15(16-9-6-5-7-10-16)12-13-21-18(23)17-11-8-14-22(17)19(24)25-20(2,3)4/h5-7,9-10,15,17H,8,11-14H2,1-4H3,(H,21,23)
InChIKeySCJILCUCKDFVJE-UHFFFAOYSA-N
MW346.47 g/mol
LogP3.70
Rot. Bonds5

About tert-butyl 2-(3-phenylbutylcarbamoyl)pyrrolidine-1-carboxylate

tert-butyl 2-(3-phenylbutylcarbamoyl)pyrrolidine-1-carboxylate (PubChem CID 110607489) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is tert-butyl 2-(3-phenylbutylcarbamoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-phenylbutylcarbamoyl)pyrrolidine-1-carboxylate
PubChem CID110607489
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Nametert-butyl 2-(3-phenylbutylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCC(CCNC(=O)C1CCCN1C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C20H30N2O3/c1-15(16-9-6-5-7-10-16)12-13-21-18(23)17-11-8-14-22(17)19(24)25-20(2,3)4/h5-7,9-10,15,17H,8,11-14H2,1-4H3,(H,21,23)
InChIKeySCJILCUCKDFVJE-UHFFFAOYSA-N
XLogP3.70
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl 2-(3-methylbutylcarbamoyl)pyrrolidine-1-carboxylate
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tert-butyl (2R)-2-(2-benzylsulfanylethylcarbamoyl)pyrrolidine-1-carboxylate
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CID 36769436
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CID 23258205
tert-butyl 2-[[(1S)-2-oxo-1-phenyl-2-(tritylamino)ethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 132600130
tert-butyl (2R)-2-[2-(1H-indol-3-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-phenylbutylcarbamoyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(3-phenylbutylcarbamoyl)pyrrolidine-1-carboxylate (CID 110607489) is tert-butyl 2-(3-phenylbutylcarbamoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-phenylbutylcarbamoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(3-phenylbutylcarbamoyl)pyrrolidine-1-carboxylate is CC(CCNC(=O)C1CCCN1C(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl 2-(3-phenylbutylcarbamoyl)pyrrolidine-1-carboxylate?
The InChIKey is SCJILCUCKDFVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-15(16-9-6-5-7-10-16)12-13-21-18(23)17-11-8-14-22(17)19(24)25-20(2,3)4/h5-7,9-10,15,17H,8,11-14H2,1-4H3,(H,21,23).
What are the key properties of tert-butyl 2-(3-phenylbutylcarbamoyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(3-phenylbutylcarbamoyl)pyrrolidine-1-carboxylate has a molecular weight of 346.47 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-phenylbutylcarbamoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 110607489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).