tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]carbamate

C27H36N2O5 — CID 59838261

IUPACtert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1COc1ccccc1
InChIInChI=1S/C27H36N2O5/c1-19(2)24(28-26(31)34-27(3,4)5)25(30)29-17-23(33-22-14-10-7-11-15-22)16-20(29)18-32-21-12-8-6-9-13-21/h6-15,19-20,23-24H,16-18H2,1-5H3,(H,28,31)/t20-,23-,24-/m0/s1
InChIKeyREPJYAROZDYBHC-OYDLWJJNSA-N
MW468.59 g/mol
LogP4.66
Rot. Bonds8

About tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]carbamate

tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 59838261) has the molecular formula C27H36N2O5 and a molecular weight of 468.59 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]carbamate
PubChem CID59838261
Molecular FormulaC27H36N2O5
Molecular Weight468.59 g/mol
Exact Mass468.26
IUPAC Nametert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1COc1ccccc1
InChIInChI=1S/C27H36N2O5/c1-19(2)24(28-26(31)34-27(3,4)5)25(30)29-17-23(33-22-14-10-7-11-15-22)16-20(29)18-32-21-12-8-6-9-13-21/h6-15,19-20,23-24H,16-18H2,1-5H3,(H,28,31)/t20-,23-,24-/m0/s1
InChIKeyREPJYAROZDYBHC-OYDLWJJNSA-N
XLogP4.66
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]carbamate (CID 59838261) is tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1COc1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]carbamate?
The InChIKey is REPJYAROZDYBHC-OYDLWJJNSA-N. The full InChI is InChI=1S/C27H36N2O5/c1-19(2)24(28-26(31)34-27(3,4)5)25(30)29-17-23(33-22-14-10-7-11-15-22)16-20(29)18-32-21-12-8-6-9-13-21/h6-15,19-20,23-24H,16-18H2,1-5H3,(H,28,31)/t20-,23-,24-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]carbamate?
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 468.59 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 59838261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).