tert-butyl 3-(anilinomethyl)pyrrolidine-1-carboxylate

C16H24N2O2 — CID 85223002

IUPACtert-butyl 3-(anilinomethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNc2ccccc2)C1
InChIInChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)18-10-9-13(12-18)11-17-14-7-5-4-6-8-14/h4-8,13,17H,9-12H2,1-3H3
InChIKeyPHKBCGMEKJZUMC-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.36
Rot. Bonds3

About tert-butyl 3-(anilinomethyl)pyrrolidine-1-carboxylate

tert-butyl 3-(anilinomethyl)pyrrolidine-1-carboxylate (PubChem CID 85223002) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is tert-butyl 3-(anilinomethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(anilinomethyl)pyrrolidine-1-carboxylate
PubChem CID85223002
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Nametert-butyl 3-(anilinomethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNc2ccccc2)C1
InChIInChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)18-10-9-13(12-18)11-17-14-7-5-4-6-8-14/h4-8,13,17H,9-12H2,1-3H3
InChIKeyPHKBCGMEKJZUMC-UHFFFAOYSA-N
XLogP3.36
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3S)-3-[(2-bromoanilino)methyl]pyrrolidine-1-carboxylate
CID 97057064
tert-butyl 3-[(4-carbamoylanilino)methyl]piperidine-1-carboxylate
CID 126811170
tert-butyl 4-[(4-bromoanilino)methyl]piperidine-1-carboxylate
CID 57355338
tert-butyl 3-[[(4-phenylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 71270947
tert-butyl 3-[(3-phenylprop-2-ynoylamino)methyl]pyrrolidine-1-carboxylate
CID 86788412
tert-butyl 3-[(3-bromoanilino)methyl]piperidine-1-carboxylate
CID 57355377
tert-butyl (3R)-3-[[[3-(methylamino)quinoxalin-2-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 97167816
tert-butyl 4-[[3-(hydroxymethyl)anilino]methyl]piperidine-1-carboxylate
CID 103730152
tert-butyl (3R)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97176279
tert-butyl (3R)-3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate
CID 97056732
tert-butyl (3S)-3-[[(3-fluoro-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 99857975
tert-butyl 3-[(2,3-dihydro-1H-inden-1-ylamino)methyl]pyrrolidine-1-carboxylate
CID 104538154

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(anilinomethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(anilinomethyl)pyrrolidine-1-carboxylate (CID 85223002) is tert-butyl 3-(anilinomethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(anilinomethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(anilinomethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNc2ccccc2)C1.
What is the InChIKey of tert-butyl 3-(anilinomethyl)pyrrolidine-1-carboxylate?
The InChIKey is PHKBCGMEKJZUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)18-10-9-13(12-18)11-17-14-7-5-4-6-8-14/h4-8,13,17H,9-12H2,1-3H3.
What are the key properties of tert-butyl 3-(anilinomethyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(anilinomethyl)pyrrolidine-1-carboxylate has a molecular weight of 276.38 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(anilinomethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 85223002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).