tert-butyl 2-(1-anilinoethyl)pyrrolidine-1-carboxylate

C17H26N2O2 — CID 102537736

IUPACtert-butyl 2-(1-anilinoethyl)pyrrolidine-1-carboxylate
SMILESCC(Nc1ccccc1)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H26N2O2/c1-13(18-14-9-6-5-7-10-14)15-11-8-12-19(15)16(20)21-17(2,3)4/h5-7,9-10,13,15,18H,8,11-12H2,1-4H3
InChIKeyHWBKXUHOEGJMFF-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.89
Rot. Bonds3

About tert-butyl 2-(1-anilinoethyl)pyrrolidine-1-carboxylate

tert-butyl 2-(1-anilinoethyl)pyrrolidine-1-carboxylate (PubChem CID 102537736) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is tert-butyl 2-(1-anilinoethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(1-anilinoethyl)pyrrolidine-1-carboxylate
PubChem CID102537736
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Nametert-butyl 2-(1-anilinoethyl)pyrrolidine-1-carboxylate
SMILESCC(Nc1ccccc1)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H26N2O2/c1-13(18-14-9-6-5-7-10-14)15-11-8-12-19(15)16(20)21-17(2,3)4/h5-7,9-10,13,15,18H,8,11-12H2,1-4H3
InChIKeyHWBKXUHOEGJMFF-UHFFFAOYSA-N
XLogP3.89
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-2-(1-anilinobut-3-enyl)pyrrolidine-1-carboxylate
CID 53496142
tert-butyl (2S)-2-(diphenoxymethyl)pyrrolidine-1-carboxylate
CID 67148408
tert-butyl (2S)-2-[(S)-amino(phenyl)methyl]pyrrolidine-1-carboxylate
CID 95479256
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-2-phenylacetic acid
CID 58913468
tert-butyl (2R)-2-[(1R)-1-(propan-2-ylamino)ethyl]piperidine-1-carboxylate
CID 97174920
tert-butyl (2S)-2-[(1S)-2-methoxy-2-oxo-1-phenylethyl]piperidine-1-carboxylate
CID 11067588
tert-butyl 2-(1-hydroxy-1-phenylpropan-2-yl)piperidine-1-carboxylate
CID 103724645
tert-butyl 2-(1-phenylprop-2-enyl)pyrrolidine-1-carboxylate
CID 15320734
tert-butyl (2R)-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 95566963
tert-butyl 2-[hydroxy(phenyl)methyl]azepane-1-carboxylate
CID 21106393
tert-butyl 2-[(1S)-1-hydroxy-2-phenoxycarbonylprop-2-enyl]pyrrolidine-1-carboxylate
CID 168867691
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1-anilinoethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(1-anilinoethyl)pyrrolidine-1-carboxylate (CID 102537736) is tert-butyl 2-(1-anilinoethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(1-anilinoethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(1-anilinoethyl)pyrrolidine-1-carboxylate is CC(Nc1ccccc1)C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(1-anilinoethyl)pyrrolidine-1-carboxylate?
The InChIKey is HWBKXUHOEGJMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-13(18-14-9-6-5-7-10-14)15-11-8-12-19(15)16(20)21-17(2,3)4/h5-7,9-10,13,15,18H,8,11-12H2,1-4H3.
What are the key properties of tert-butyl 2-(1-anilinoethyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(1-anilinoethyl)pyrrolidine-1-carboxylate has a molecular weight of 290.41 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1-anilinoethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 102537736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).