benzyl N-benzyl-N-[(3R)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-oxoazetidin-3-yl]carbamate

C24H29N3O3 — CID 91991943

IUPACbenzyl N-benzyl-N-[(3R)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-oxoazetidin-3-yl]carbamate
SMILESC[C@@H]1CC[C@@H](C)N1N1C[C@@H](N(Cc2ccccc2)C(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C24H29N3O3/c1-18-13-14-19(2)27(18)26-16-22(23(26)28)25(15-20-9-5-3-6-10-20)24(29)30-17-21-11-7-4-8-12-21/h3-12,18-19,22H,13-17H2,1-2H3/t18-,19-,22-/m1/s1
InChIKeyCXRUUDDVJKRYBC-WOIUINJBSA-N
MW407.51 g/mol
LogP3.82
Rot. Bonds6

About benzyl N-benzyl-N-[(3R)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-oxoazetidin-3-yl]carbamate

benzyl N-benzyl-N-[(3R)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-oxoazetidin-3-yl]carbamate (PubChem CID 91991943) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is benzyl N-benzyl-N-[(3R)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-oxoazetidin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-benzyl-N-[(3R)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-oxoazetidin-3-yl]carbamate
PubChem CID91991943
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Namebenzyl N-benzyl-N-[(3R)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-oxoazetidin-3-yl]carbamate
SMILESC[C@@H]1CC[C@@H](C)N1N1C[C@@H](N(Cc2ccccc2)C(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C24H29N3O3/c1-18-13-14-19(2)27(18)26-16-22(23(26)28)25(15-20-9-5-3-6-10-20)24(29)30-17-21-11-7-4-8-12-21/h3-12,18-19,22H,13-17H2,1-2H3/t18-,19-,22-/m1/s1
InChIKeyCXRUUDDVJKRYBC-WOIUINJBSA-N
XLogP3.82
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl N-benzyl-N-[(3R)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-oxoazetidin-3-yl]carbamate?
The IUPAC name of benzyl N-benzyl-N-[(3R)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-oxoazetidin-3-yl]carbamate (CID 91991943) is benzyl N-benzyl-N-[(3R)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-oxoazetidin-3-yl]carbamate.
What is the SMILES notation for benzyl N-benzyl-N-[(3R)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-oxoazetidin-3-yl]carbamate?
The canonical SMILES for benzyl N-benzyl-N-[(3R)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-oxoazetidin-3-yl]carbamate is C[C@@H]1CC[C@@H](C)N1N1C[C@@H](N(Cc2ccccc2)C(=O)OCc2ccccc2)C1=O.
What is the InChIKey of benzyl N-benzyl-N-[(3R)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-oxoazetidin-3-yl]carbamate?
The InChIKey is CXRUUDDVJKRYBC-WOIUINJBSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-18-13-14-19(2)27(18)26-16-22(23(26)28)25(15-20-9-5-3-6-10-20)24(29)30-17-21-11-7-4-8-12-21/h3-12,18-19,22H,13-17H2,1-2H3/t18-,19-,22-/m1/s1.
What are the key properties of benzyl N-benzyl-N-[(3R)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-oxoazetidin-3-yl]carbamate?
benzyl N-benzyl-N-[(3R)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-oxoazetidin-3-yl]carbamate has a molecular weight of 407.51 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-benzyl-N-[(3R)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-oxoazetidin-3-yl]carbamate is sourced from PubChem (CID 91991943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).