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

C19H29N3O3 — CID 10904160

IUPACtert-butyl N-[(2S,3S,4E)-3-hydroxy-1-phenyl-4-pyrrolidin-1-yliminobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)/C=N/N1CCCC1
InChIInChI=1S/C19H29N3O3/c1-19(2,3)25-18(24)21-16(13-15-9-5-4-6-10-15)17(23)14-20-22-11-7-8-12-22/h4-6,9-10,14,16-17,23H,7-8,11-13H2,1-3H3,(H,21,24)/b20-14+/t16-,17+/m0/s1
InChIKeyYVXMSUMPULNDOZ-ASZKNSDASA-N
MW347.46 g/mol
LogP2.56
Rot. Bonds6

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

tert-butyl N-[(2S,3S,4E)-3-hydroxy-1-phenyl-4-pyrrolidin-1-yliminobutan-2-yl]carbamate (PubChem CID 10904160) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,4E)-3-hydroxy-1-phenyl-4-pyrrolidin-1-yliminobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S,4E)-3-hydroxy-1-phenyl-4-pyrrolidin-1-yliminobutan-2-yl]carbamate
PubChem CID10904160
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Nametert-butyl N-[(2S,3S,4E)-3-hydroxy-1-phenyl-4-pyrrolidin-1-yliminobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)/C=N/N1CCCC1
InChIInChI=1S/C19H29N3O3/c1-19(2,3)25-18(24)21-16(13-15-9-5-4-6-10-15)17(23)14-20-22-11-7-8-12-22/h4-6,9-10,14,16-17,23H,7-8,11-13H2,1-3H3,(H,21,24)/b20-14+/t16-,17+/m0/s1
InChIKeyYVXMSUMPULNDOZ-ASZKNSDASA-N
XLogP2.56
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.56
H-Bond Donors ≤ 52
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)-3-hydroxy-1-phenyl-4-pyrrolidin-1-yliminobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S,4E)-3-hydroxy-1-phenyl-4-pyrrolidin-1-yliminobutan-2-yl]carbamate (CID 10904160) is tert-butyl N-[(2S,3S,4E)-3-hydroxy-1-phenyl-4-pyrrolidin-1-yliminobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S,4E)-3-hydroxy-1-phenyl-4-pyrrolidin-1-yliminobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S,4E)-3-hydroxy-1-phenyl-4-pyrrolidin-1-yliminobutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)/C=N/N1CCCC1.
What is the InChIKey of tert-butyl N-[(2S,3S,4E)-3-hydroxy-1-phenyl-4-pyrrolidin-1-yliminobutan-2-yl]carbamate?
The InChIKey is YVXMSUMPULNDOZ-ASZKNSDASA-N. The full InChI is InChI=1S/C19H29N3O3/c1-19(2,3)25-18(24)21-16(13-15-9-5-4-6-10-15)17(23)14-20-22-11-7-8-12-22/h4-6,9-10,14,16-17,23H,7-8,11-13H2,1-3H3,(H,21,24)/b20-14+/t16-,17+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S,4E)-3-hydroxy-1-phenyl-4-pyrrolidin-1-yliminobutan-2-yl]carbamate?
tert-butyl N-[(2S,3S,4E)-3-hydroxy-1-phenyl-4-pyrrolidin-1-yliminobutan-2-yl]carbamate has a molecular weight of 347.46 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S,4E)-3-hydroxy-1-phenyl-4-pyrrolidin-1-yliminobutan-2-yl]carbamate is sourced from PubChem (CID 10904160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).