tert-butyl N-[(3R)-1-(3-cyano-2-fluorophenyl)pyrrolidin-3-yl]carbamate

C16H20FN3O2 — CID 168826976

IUPACtert-butyl N-[(3R)-1-(3-cyano-2-fluorophenyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(c2cccc(C#N)c2F)C1
InChIInChI=1S/C16H20FN3O2/c1-16(2,3)22-15(21)19-12-7-8-20(10-12)13-6-4-5-11(9-18)14(13)17/h4-6,12H,7-8,10H2,1-3H3,(H,19,21)/t12-/m1/s1
InChIKeyVUVRBDLKMMJQDM-GFCCVEGCSA-N
MW305.35 g/mol
LogP2.80
Rot. Bonds2

About tert-butyl N-[(3R)-1-(3-cyano-2-fluorophenyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-1-(3-cyano-2-fluorophenyl)pyrrolidin-3-yl]carbamate (PubChem CID 168826976) has the molecular formula C16H20FN3O2 and a molecular weight of 305.35 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-(3-cyano-2-fluorophenyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-(3-cyano-2-fluorophenyl)pyrrolidin-3-yl]carbamate
PubChem CID168826976
Molecular FormulaC16H20FN3O2
Molecular Weight305.35 g/mol
Exact Mass305.15
IUPAC Nametert-butyl N-[(3R)-1-(3-cyano-2-fluorophenyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(c2cccc(C#N)c2F)C1
InChIInChI=1S/C16H20FN3O2/c1-16(2,3)22-15(21)19-12-7-8-20(10-12)13-6-4-5-11(9-18)14(13)17/h4-6,12H,7-8,10H2,1-3H3,(H,19,21)/t12-/m1/s1
InChIKeyVUVRBDLKMMJQDM-GFCCVEGCSA-N
XLogP2.80
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-(4-cyano-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 140784290
tert-butyl N-[1-[2-cyano-4-(4-fluorophenyl)phenyl]pyrrolidin-3-yl]carbamate
CID 77496326
tert-butyl N-[(3S)-1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]carbamate
CID 133380847
2-fluoro-3-[3-(methylamino)pyrrolidin-1-yl]benzonitrile
CID 129117736
tert-butyl N-[1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 77496342
tert-butyl N-[1-[2-cyano-3-(4-cyano-3-fluorophenyl)phenyl]piperidin-4-yl]carbamate
CID 170357435
tert-butyl N-[1-(3-cyanoquinolin-2-yl)pyrrolidin-3-yl]carbamate
CID 77496249
tert-butyl N-[(3S)-1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate
CID 71503698
tert-butyl N-[(3S)-1-(2-amino-6-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 53255939
tert-butyl N-[1-[2-[(2-cyanoacetyl)amino]-4-fluorophenyl]pyrrolidin-3-yl]carbamate
CID 168522528
tert-butyl N-[(3S)-1-(3-cyanoquinolin-4-yl)pyrrolidin-3-yl]carbamate
CID 133380947
tert-butyl N-[(3R)-1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 161217893

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-(3-cyano-2-fluorophenyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-(3-cyano-2-fluorophenyl)pyrrolidin-3-yl]carbamate (CID 168826976) is tert-butyl N-[(3R)-1-(3-cyano-2-fluorophenyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-(3-cyano-2-fluorophenyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-(3-cyano-2-fluorophenyl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCN(c2cccc(C#N)c2F)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-(3-cyano-2-fluorophenyl)pyrrolidin-3-yl]carbamate?
The InChIKey is VUVRBDLKMMJQDM-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H20FN3O2/c1-16(2,3)22-15(21)19-12-7-8-20(10-12)13-6-4-5-11(9-18)14(13)17/h4-6,12H,7-8,10H2,1-3H3,(H,19,21)/t12-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-(3-cyano-2-fluorophenyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-(3-cyano-2-fluorophenyl)pyrrolidin-3-yl]carbamate has a molecular weight of 305.35 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-(3-cyano-2-fluorophenyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 168826976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).