tert-butyl (3R)-3-(3-phenylprop-2-ynoxy)pyrrolidine-1-carboxylate

C18H23NO3 — CID 143813367

IUPACtert-butyl (3R)-3-(3-phenylprop-2-ynoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](OCC#Cc2ccccc2)C1
InChIInChI=1S/C18H23NO3/c1-18(2,3)22-17(20)19-12-11-16(14-19)21-13-7-10-15-8-5-4-6-9-15/h4-6,8-9,16H,11-14H2,1-3H3/t16-/m1/s1
InChIKeySCPBUQJGHJPYJV-MRXNPFEDSA-N
MW301.39 g/mol
LogP3.06
Rot. Bonds2

About tert-butyl (3R)-3-(3-phenylprop-2-ynoxy)pyrrolidine-1-carboxylate

tert-butyl (3R)-3-(3-phenylprop-2-ynoxy)pyrrolidine-1-carboxylate (PubChem CID 143813367) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is tert-butyl (3R)-3-(3-phenylprop-2-ynoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(3-phenylprop-2-ynoxy)pyrrolidine-1-carboxylate
PubChem CID143813367
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Nametert-butyl (3R)-3-(3-phenylprop-2-ynoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](OCC#Cc2ccccc2)C1
InChIInChI=1S/C18H23NO3/c1-18(2,3)22-17(20)19-12-11-16(14-19)21-13-7-10-15-8-5-4-6-9-15/h4-6,8-9,16H,11-14H2,1-3H3/t16-/m1/s1
InChIKeySCPBUQJGHJPYJV-MRXNPFEDSA-N
XLogP3.06
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(3-phenylprop-2-ynoxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(3-phenylprop-2-ynoxy)pyrrolidine-1-carboxylate (CID 143813367) is tert-butyl (3R)-3-(3-phenylprop-2-ynoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(3-phenylprop-2-ynoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(3-phenylprop-2-ynoxy)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](OCC#Cc2ccccc2)C1.
What is the InChIKey of tert-butyl (3R)-3-(3-phenylprop-2-ynoxy)pyrrolidine-1-carboxylate?
The InChIKey is SCPBUQJGHJPYJV-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H23NO3/c1-18(2,3)22-17(20)19-12-11-16(14-19)21-13-7-10-15-8-5-4-6-9-15/h4-6,8-9,16H,11-14H2,1-3H3/t16-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(3-phenylprop-2-ynoxy)pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-(3-phenylprop-2-ynoxy)pyrrolidine-1-carboxylate has a molecular weight of 301.39 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(3-phenylprop-2-ynoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 143813367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).