tert-butyl N-[(2S,3S,4E)-1-phenyl-3-phenylmethoxy-4-pyrrolidin-1-yliminobutan-2-yl]carbamate

C26H35N3O3 — CID 134875043

IUPACtert-butyl N-[(2S,3S,4E)-1-phenyl-3-phenylmethoxy-4-pyrrolidin-1-yliminobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](/C=N/N1CCCC1)OCc1ccccc1
InChIInChI=1S/C26H35N3O3/c1-26(2,3)32-25(30)28-23(18-21-12-6-4-7-13-21)24(19-27-29-16-10-11-17-29)31-20-22-14-8-5-9-15-22/h4-9,12-15,19,23-24H,10-11,16-18,20H2,1-3H3,(H,28,30)/b27-19+/t23-,24+/m0/s1
InChIKeyBUSNUXVVPBPGTJ-XPHXIRLRSA-N
MW437.58 g/mol
LogP4.79
Rot. Bonds9

About tert-butyl N-[(2S,3S,4E)-1-phenyl-3-phenylmethoxy-4-pyrrolidin-1-yliminobutan-2-yl]carbamate

tert-butyl N-[(2S,3S,4E)-1-phenyl-3-phenylmethoxy-4-pyrrolidin-1-yliminobutan-2-yl]carbamate (PubChem CID 134875043) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,4E)-1-phenyl-3-phenylmethoxy-4-pyrrolidin-1-yliminobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S,4E)-1-phenyl-3-phenylmethoxy-4-pyrrolidin-1-yliminobutan-2-yl]carbamate
PubChem CID134875043
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC Nametert-butyl N-[(2S,3S,4E)-1-phenyl-3-phenylmethoxy-4-pyrrolidin-1-yliminobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](/C=N/N1CCCC1)OCc1ccccc1
InChIInChI=1S/C26H35N3O3/c1-26(2,3)32-25(30)28-23(18-21-12-6-4-7-13-21)24(19-27-29-16-10-11-17-29)31-20-22-14-8-5-9-15-22/h4-9,12-15,19,23-24H,10-11,16-18,20H2,1-3H3,(H,28,30)/b27-19+/t23-,24+/m0/s1
InChIKeyBUSNUXVVPBPGTJ-XPHXIRLRSA-N
XLogP4.79
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,4E)-1-phenyl-3-phenylmethoxy-4-pyrrolidin-1-yliminobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S,4E)-1-phenyl-3-phenylmethoxy-4-pyrrolidin-1-yliminobutan-2-yl]carbamate (CID 134875043) is tert-butyl N-[(2S,3S,4E)-1-phenyl-3-phenylmethoxy-4-pyrrolidin-1-yliminobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S,4E)-1-phenyl-3-phenylmethoxy-4-pyrrolidin-1-yliminobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S,4E)-1-phenyl-3-phenylmethoxy-4-pyrrolidin-1-yliminobutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](/C=N/N1CCCC1)OCc1ccccc1.
What is the InChIKey of tert-butyl N-[(2S,3S,4E)-1-phenyl-3-phenylmethoxy-4-pyrrolidin-1-yliminobutan-2-yl]carbamate?
The InChIKey is BUSNUXVVPBPGTJ-XPHXIRLRSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-26(2,3)32-25(30)28-23(18-21-12-6-4-7-13-21)24(19-27-29-16-10-11-17-29)31-20-22-14-8-5-9-15-22/h4-9,12-15,19,23-24H,10-11,16-18,20H2,1-3H3,(H,28,30)/b27-19+/t23-,24+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S,4E)-1-phenyl-3-phenylmethoxy-4-pyrrolidin-1-yliminobutan-2-yl]carbamate?
tert-butyl N-[(2S,3S,4E)-1-phenyl-3-phenylmethoxy-4-pyrrolidin-1-yliminobutan-2-yl]carbamate has a molecular weight of 437.58 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S,4E)-1-phenyl-3-phenylmethoxy-4-pyrrolidin-1-yliminobutan-2-yl]carbamate is sourced from PubChem (CID 134875043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).