tert-butyl N-[(2S)-1-[(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C27H37N2O3P — CID 11248368

IUPACtert-butyl N-[(2S)-1-[(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1CP(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H37N2O3P/c1-20(2)24(28-26(31)32-27(3,4)5)25(30)29-18-12-13-21(29)19-33(22-14-8-6-9-15-22)23-16-10-7-11-17-23/h6-11,14-17,20-21,24H,12-13,18-19H2,1-5H3,(H,28,31)/t21-,24-/m0/s1
InChIKeyQTXLSIABSDCULD-URXFXBBRSA-N
MW468.58 g/mol
LogP4.66
Rot. Bonds7

About tert-butyl N-[(2S)-1-[(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 11248368) has the molecular formula C27H37N2O3P and a molecular weight of 468.58 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID11248368
Molecular FormulaC27H37N2O3P
Molecular Weight468.58 g/mol
Exact Mass468.25
IUPAC Nametert-butyl N-[(2S)-1-[(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1CP(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H37N2O3P/c1-20(2)24(28-26(31)32-27(3,4)5)25(30)29-18-12-13-21(29)19-33(22-14-8-6-9-15-22)23-16-10-7-11-17-23/h6-11,14-17,20-21,24H,12-13,18-19H2,1-5H3,(H,28,31)/t21-,24-/m0/s1
InChIKeyQTXLSIABSDCULD-URXFXBBRSA-N
XLogP4.66
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 11248368) is tert-butyl N-[(2S)-1-[(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1CP(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is QTXLSIABSDCULD-URXFXBBRSA-N. The full InChI is InChI=1S/C27H37N2O3P/c1-20(2)24(28-26(31)32-27(3,4)5)25(30)29-18-12-13-21(29)19-33(22-14-8-6-9-15-22)23-16-10-7-11-17-23/h6-11,14-17,20-21,24H,12-13,18-19H2,1-5H3,(H,28,31)/t21-,24-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 468.58 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 11248368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).