tert-butyl 2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate

C17H21N3O3 — CID 68805308

IUPACtert-butyl 2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C17H21N3O3/c1-17(2,3)23-16(22)20-10-4-5-14(20)15(21)19-13-8-6-12(11-18)7-9-13/h6-9,14H,4-5,10H2,1-3H3,(H,19,21)
InChIKeyXSMPFSIHOGPCFT-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.90
Rot. Bonds2

About tert-butyl 2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 68805308) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is tert-butyl 2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID68805308
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Nametert-butyl 2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C17H21N3O3/c1-17(2,3)23-16(22)20-10-4-5-14(20)15(21)19-13-8-6-12(11-18)7-9-13/h6-9,14H,4-5,10H2,1-3H3,(H,19,21)
InChIKeyXSMPFSIHOGPCFT-UHFFFAOYSA-N
XLogP2.90
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 11922845
tert-butyl (2R)-2-[[4-(2-phenylethynyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 143190861
tert-butyl 2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2876068
tert-butyl (2R)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 797689
tert-butyl (2S)-2-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 54165357
tert-butyl (2S)-2-[[4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 172641100
tert-butyl (2R)-2-[(4-carbamoylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 8023967
tert-butyl (2S)-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 70174711
tert-butyl 2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 155819065
tert-butyl (2R)-2-(phenylcarbamoyl)piperidine-1-carboxylate
CID 52774591
1-O-tert-butyl 2-O-(4-cyanophenyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 164666077
tert-butyl (2S)-2-[(4-phenyldiazenylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 11101307

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate (CID 68805308) is tert-butyl 2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of tert-butyl 2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is XSMPFSIHOGPCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-17(2,3)23-16(22)20-10-4-5-14(20)15(21)19-13-8-6-12(11-18)7-9-13/h6-9,14H,4-5,10H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl 2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 68805308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).