tert-butyl 2-[[(2S,3R)-3-acetyloxy-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]carbamoyl]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate

C28H41N3O7 — CID 90330029

IUPACtert-butyl 2-[[(2S,3R)-3-acetyloxy-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]carbamoyl]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
SMILESCC(=O)O[C@H](C)[C@H](NC(=O)C1(COCc2ccccc2)CCCN1C(=O)OC(C)(C)C)C(=O)N1CCCC1
InChIInChI=1S/C28H41N3O7/c1-20(37-21(2)32)23(24(33)30-15-9-10-16-30)29-25(34)28(19-36-18-22-12-7-6-8-13-22)14-11-17-31(28)26(35)38-27(3,4)5/h6-8,12-13,20,23H,9-11,14-19H2,1-5H3,(H,29,34)/t20-,23+,28?/m1/s1
InChIKeyZNHAEDLOHSWADU-KTOGENSVSA-N
MW531.65 g/mol
LogP3.03
Rot. Bonds9

About tert-butyl 2-[[(2S,3R)-3-acetyloxy-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]carbamoyl]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate

tert-butyl 2-[[(2S,3R)-3-acetyloxy-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]carbamoyl]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 90330029) has the molecular formula C28H41N3O7 and a molecular weight of 531.65 g/mol. Its IUPAC name is tert-butyl 2-[[(2S,3R)-3-acetyloxy-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]carbamoyl]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(2S,3R)-3-acetyloxy-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]carbamoyl]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
PubChem CID90330029
Molecular FormulaC28H41N3O7
Molecular Weight531.65 g/mol
Exact Mass531.29
IUPAC Nametert-butyl 2-[[(2S,3R)-3-acetyloxy-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]carbamoyl]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
SMILESCC(=O)O[C@H](C)[C@H](NC(=O)C1(COCc2ccccc2)CCCN1C(=O)OC(C)(C)C)C(=O)N1CCCC1
InChIInChI=1S/C28H41N3O7/c1-20(37-21(2)32)23(24(33)30-15-9-10-16-30)29-25(34)28(19-36-18-22-12-7-6-8-13-22)14-11-17-31(28)26(35)38-27(3,4)5/h6-8,12-13,20,23H,9-11,14-19H2,1-5H3,(H,29,34)/t20-,23+,28?/m1/s1
InChIKeyZNHAEDLOHSWADU-KTOGENSVSA-N
XLogP3.03
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.65
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2S,3R)-3-acetyloxy-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]carbamoyl]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[(2S,3R)-3-acetyloxy-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]carbamoyl]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate (CID 90330029) is tert-butyl 2-[[(2S,3R)-3-acetyloxy-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]carbamoyl]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(2S,3R)-3-acetyloxy-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]carbamoyl]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[(2S,3R)-3-acetyloxy-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]carbamoyl]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate is CC(=O)O[C@H](C)[C@H](NC(=O)C1(COCc2ccccc2)CCCN1C(=O)OC(C)(C)C)C(=O)N1CCCC1.
What is the InChIKey of tert-butyl 2-[[(2S,3R)-3-acetyloxy-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]carbamoyl]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is ZNHAEDLOHSWADU-KTOGENSVSA-N. The full InChI is InChI=1S/C28H41N3O7/c1-20(37-21(2)32)23(24(33)30-15-9-10-16-30)29-25(34)28(19-36-18-22-12-7-6-8-13-22)14-11-17-31(28)26(35)38-27(3,4)5/h6-8,12-13,20,23H,9-11,14-19H2,1-5H3,(H,29,34)/t20-,23+,28?/m1/s1.
What are the key properties of tert-butyl 2-[[(2S,3R)-3-acetyloxy-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]carbamoyl]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl 2-[[(2S,3R)-3-acetyloxy-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]carbamoyl]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 531.65 g/mol, XLogP of 3.03, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2S,3R)-3-acetyloxy-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]carbamoyl]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 90330029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).