tert-butyl (3S)-3-[[2-(2-cyanophenoxy)acetyl]amino]pyrrolidine-1-carboxylate

C18H23N3O4 — CID 96510525

IUPACtert-butyl (3S)-3-[[2-(2-cyanophenoxy)acetyl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](NC(=O)COc2ccccc2C#N)C1
InChIInChI=1S/C18H23N3O4/c1-18(2,3)25-17(23)21-9-8-14(11-21)20-16(22)12-24-15-7-5-4-6-13(15)10-19/h4-7,14H,8-9,11-12H2,1-3H3,(H,20,22)/t14-/m0/s1
InChIKeyZMMXFHUBXXJDRL-AWEZNQCLSA-N
MW345.40 g/mol
LogP2.06
Rot. Bonds4

About tert-butyl (3S)-3-[[2-(2-cyanophenoxy)acetyl]amino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[2-(2-cyanophenoxy)acetyl]amino]pyrrolidine-1-carboxylate (PubChem CID 96510525) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[2-(2-cyanophenoxy)acetyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[2-(2-cyanophenoxy)acetyl]amino]pyrrolidine-1-carboxylate
PubChem CID96510525
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Nametert-butyl (3S)-3-[[2-(2-cyanophenoxy)acetyl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](NC(=O)COc2ccccc2C#N)C1
InChIInChI=1S/C18H23N3O4/c1-18(2,3)25-17(23)21-9-8-14(11-21)20-16(22)12-24-15-7-5-4-6-13(15)10-19/h4-7,14H,8-9,11-12H2,1-3H3,(H,20,22)/t14-/m0/s1
InChIKeyZMMXFHUBXXJDRL-AWEZNQCLSA-N
XLogP2.06
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R)-3-[(2-phenoxyacetyl)amino]pyrrolidine-1-carboxylate
CID 96510561
tert-butyl 4-[[2-(2-cyanophenoxy)-2,2-difluoroacetyl]amino]piperidine-1-carboxylate
CID 169209386
tert-butyl (3S)-3-[(3-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71629238
tert-butyl 3-[[2-(4-bromo-2-methoxyphenoxy)acetyl]amino]pyrrolidine-1-carboxylate
CID 139348375
2-(2-cyanophenoxy)-N-(thian-4-yl)acetamide
CID 115599761
2-(2-cyanophenoxy)-N-[(6S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]acetamide
CID 95138707
tert-butyl 4-[(2-cyanophenyl)methylsulfonylamino]piperidine-1-carboxylate
CID 71629903
2-(2-cyanophenoxy)-N-(3,3-dimethylcyclopentyl)acetamide
CID 115880584
2-(2-cyanophenoxy)-N-(3-ethoxycyclobutyl)acetamide
CID 102610563
2-(2-cyanophenoxy)-N-(6-oxopiperidin-3-yl)acetamide
CID 62897007
tert-butyl 4-[[2-(2,6-dimethylphenoxy)acetyl]amino]piperidine-1-carboxylate
CID 55986374
N-[(3S)-1-acetylpyrrolidin-3-yl]-2-(2-bromophenoxy)acetamide
CID 97249806

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[2-(2-cyanophenoxy)acetyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[2-(2-cyanophenoxy)acetyl]amino]pyrrolidine-1-carboxylate (CID 96510525) is tert-butyl (3S)-3-[[2-(2-cyanophenoxy)acetyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[2-(2-cyanophenoxy)acetyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[2-(2-cyanophenoxy)acetyl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](NC(=O)COc2ccccc2C#N)C1.
What is the InChIKey of tert-butyl (3S)-3-[[2-(2-cyanophenoxy)acetyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is ZMMXFHUBXXJDRL-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-18(2,3)25-17(23)21-9-8-14(11-21)20-16(22)12-24-15-7-5-4-6-13(15)10-19/h4-7,14H,8-9,11-12H2,1-3H3,(H,20,22)/t14-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[2-(2-cyanophenoxy)acetyl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[2-(2-cyanophenoxy)acetyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[2-(2-cyanophenoxy)acetyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 96510525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).