tert-butyl N-[1-[benzyl(pyrrolidin-3-yl)carbamoyl]pyrrolidin-3-yl]carbamate

C21H32N4O3 — CID 91487965

IUPACtert-butyl N-[1-[benzyl(pyrrolidin-3-yl)carbamoyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)N(Cc2ccccc2)C2CCNC2)C1
InChIInChI=1S/C21H32N4O3/c1-21(2,3)28-19(26)23-17-10-12-24(15-17)20(27)25(18-9-11-22-13-18)14-16-7-5-4-6-8-16/h4-8,17-18,22H,9-15H2,1-3H3,(H,23,26)
InChIKeyMDAZKYTVYGKWCX-UHFFFAOYSA-N
MW388.51 g/mol
LogP2.57
Rot. Bonds4

About tert-butyl N-[1-[benzyl(pyrrolidin-3-yl)carbamoyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[benzyl(pyrrolidin-3-yl)carbamoyl]pyrrolidin-3-yl]carbamate (PubChem CID 91487965) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is tert-butyl N-[1-[benzyl(pyrrolidin-3-yl)carbamoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[benzyl(pyrrolidin-3-yl)carbamoyl]pyrrolidin-3-yl]carbamate
PubChem CID91487965
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC Nametert-butyl N-[1-[benzyl(pyrrolidin-3-yl)carbamoyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)N(Cc2ccccc2)C2CCNC2)C1
InChIInChI=1S/C21H32N4O3/c1-21(2,3)28-19(26)23-17-10-12-24(15-17)20(27)25(18-9-11-22-13-18)14-16-7-5-4-6-8-16/h4-8,17-18,22H,9-15H2,1-3H3,(H,23,26)
InChIKeyMDAZKYTVYGKWCX-UHFFFAOYSA-N
XLogP2.57
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[benzyl(pyrrolidin-3-yl)carbamoyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[benzyl(pyrrolidin-3-yl)carbamoyl]pyrrolidin-3-yl]carbamate (CID 91487965) is tert-butyl N-[1-[benzyl(pyrrolidin-3-yl)carbamoyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[benzyl(pyrrolidin-3-yl)carbamoyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[benzyl(pyrrolidin-3-yl)carbamoyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(C(=O)N(Cc2ccccc2)C2CCNC2)C1.
What is the InChIKey of tert-butyl N-[1-[benzyl(pyrrolidin-3-yl)carbamoyl]pyrrolidin-3-yl]carbamate?
The InChIKey is MDAZKYTVYGKWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-21(2,3)28-19(26)23-17-10-12-24(15-17)20(27)25(18-9-11-22-13-18)14-16-7-5-4-6-8-16/h4-8,17-18,22H,9-15H2,1-3H3,(H,23,26).
What are the key properties of tert-butyl N-[1-[benzyl(pyrrolidin-3-yl)carbamoyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[benzyl(pyrrolidin-3-yl)carbamoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 388.51 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[benzyl(pyrrolidin-3-yl)carbamoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 91487965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).