tert-butyl N-[1-[2-[(2-cyanoacetyl)amino]-4-fluorophenyl]pyrrolidin-3-yl]carbamate

C18H23FN4O3 — CID 168522528

IUPACtert-butyl N-[1-[2-[(2-cyanoacetyl)amino]-4-fluorophenyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccc(F)cc2NC(=O)CC#N)C1
InChIInChI=1S/C18H23FN4O3/c1-18(2,3)26-17(25)21-13-7-9-23(11-13)15-5-4-12(19)10-14(15)22-16(24)6-8-20/h4-5,10,13H,6-7,9,11H2,1-3H3,(H,21,25)(H,22,24)
InChIKeyDYEDTVKWNKTTAR-UHFFFAOYSA-N
MW362.41 g/mol
LogP2.78
Rot. Bonds4

About tert-butyl N-[1-[2-[(2-cyanoacetyl)amino]-4-fluorophenyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[2-[(2-cyanoacetyl)amino]-4-fluorophenyl]pyrrolidin-3-yl]carbamate (PubChem CID 168522528) has the molecular formula C18H23FN4O3 and a molecular weight of 362.41 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[(2-cyanoacetyl)amino]-4-fluorophenyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[(2-cyanoacetyl)amino]-4-fluorophenyl]pyrrolidin-3-yl]carbamate
PubChem CID168522528
Molecular FormulaC18H23FN4O3
Molecular Weight362.41 g/mol
Exact Mass362.18
IUPAC Nametert-butyl N-[1-[2-[(2-cyanoacetyl)amino]-4-fluorophenyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccc(F)cc2NC(=O)CC#N)C1
InChIInChI=1S/C18H23FN4O3/c1-18(2,3)26-17(25)21-13-7-9-23(11-13)15-5-4-12(19)10-14(15)22-16(24)6-8-20/h4-5,10,13H,6-7,9,11H2,1-3H3,(H,21,25)(H,22,24)
InChIKeyDYEDTVKWNKTTAR-UHFFFAOYSA-N
XLogP2.78
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyano-N-[5-fluoro-2-(4-methylpiperidin-1-yl)phenyl]acetamide
CID 168523364
tert-butyl N-[1-[2-cyano-4-(4-fluorophenyl)phenyl]pyrrolidin-3-yl]carbamate
CID 77496326
2-cyano-N-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 168520629
tert-butyl N-[(3S)-1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]carbamate
CID 133380847
tert-butyl N-[(3R)-1-(3-cyano-2-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 168826976
tert-butyl N-[1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 77496342
tert-butyl N-[1-[2-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]pyrrolidin-3-yl]carbamate
CID 168518281
tert-butyl N-[1-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-fluorophenyl]piperidin-4-yl]carbamate
CID 172978119
tert-butyl N-[1-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-fluorophenyl]piperidin-4-yl]carbamate
CID 168538899
tert-butyl N-[(3R)-1-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 141496913
tert-butyl N-[1-(4-fluoro-2-nitrophenyl)piperidin-4-yl]carbamate
CID 53255560
tert-butyl N-[1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 175141152

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[(2-cyanoacetyl)amino]-4-fluorophenyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[(2-cyanoacetyl)amino]-4-fluorophenyl]pyrrolidin-3-yl]carbamate (CID 168522528) is tert-butyl N-[1-[2-[(2-cyanoacetyl)amino]-4-fluorophenyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[(2-cyanoacetyl)amino]-4-fluorophenyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[(2-cyanoacetyl)amino]-4-fluorophenyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2ccc(F)cc2NC(=O)CC#N)C1.
What is the InChIKey of tert-butyl N-[1-[2-[(2-cyanoacetyl)amino]-4-fluorophenyl]pyrrolidin-3-yl]carbamate?
The InChIKey is DYEDTVKWNKTTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O3/c1-18(2,3)26-17(25)21-13-7-9-23(11-13)15-5-4-12(19)10-14(15)22-16(24)6-8-20/h4-5,10,13H,6-7,9,11H2,1-3H3,(H,21,25)(H,22,24).
What are the key properties of tert-butyl N-[1-[2-[(2-cyanoacetyl)amino]-4-fluorophenyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[2-[(2-cyanoacetyl)amino]-4-fluorophenyl]pyrrolidin-3-yl]carbamate has a molecular weight of 362.41 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[(2-cyanoacetyl)amino]-4-fluorophenyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 168522528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).