tert-butyl 3-[(3-phenylprop-2-ynoylamino)methyl]pyrrolidine-1-carboxylate

C19H24N2O3 — CID 86788412

IUPACtert-butyl 3-[(3-phenylprop-2-ynoylamino)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNC(=O)C#Cc2ccccc2)C1
InChIInChI=1S/C19H24N2O3/c1-19(2,3)24-18(23)21-12-11-16(14-21)13-20-17(22)10-9-15-7-5-4-6-8-15/h4-8,16H,11-14H2,1-3H3,(H,20,22)
InChIKeyICRIWEODFHBCAB-UHFFFAOYSA-N
MW328.41 g/mol
LogP2.41
Rot. Bonds2

About tert-butyl 3-[(3-phenylprop-2-ynoylamino)methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[(3-phenylprop-2-ynoylamino)methyl]pyrrolidine-1-carboxylate (PubChem CID 86788412) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is tert-butyl 3-[(3-phenylprop-2-ynoylamino)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-phenylprop-2-ynoylamino)methyl]pyrrolidine-1-carboxylate
PubChem CID86788412
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Nametert-butyl 3-[(3-phenylprop-2-ynoylamino)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNC(=O)C#Cc2ccccc2)C1
InChIInChI=1S/C19H24N2O3/c1-19(2,3)24-18(23)21-12-11-16(14-21)13-20-17(22)10-9-15-7-5-4-6-8-15/h4-8,16H,11-14H2,1-3H3,(H,20,22)
InChIKeyICRIWEODFHBCAB-UHFFFAOYSA-N
XLogP2.41
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 85223002
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CID 97057064
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tert-butyl 3-[[(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 78047404
tert-butyl (3S)-3-[[[(2S)-2-aminopropanoyl]amino]methyl]pyrrolidine-1-carboxylate
CID 96552151
tert-butyl (3R)-3-[[(3-methylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 99854116
tert-butyl 3-[[(1-methylpyrrol-2-yl)methylamino]methyl]pyrrolidine-1-carboxylate
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tert-butyl (3R)-3-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate
CID 58120124
tert-butyl 3-[[[2-oxo-2-(1H-pyrrol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate
CID 71630213
tert-butyl (3R)-3-[[(2-methyl-3-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97351178

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-phenylprop-2-ynoylamino)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-phenylprop-2-ynoylamino)methyl]pyrrolidine-1-carboxylate (CID 86788412) is tert-butyl 3-[(3-phenylprop-2-ynoylamino)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-phenylprop-2-ynoylamino)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-phenylprop-2-ynoylamino)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNC(=O)C#Cc2ccccc2)C1.
What is the InChIKey of tert-butyl 3-[(3-phenylprop-2-ynoylamino)methyl]pyrrolidine-1-carboxylate?
The InChIKey is ICRIWEODFHBCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3/c1-19(2,3)24-18(23)21-12-11-16(14-21)13-20-17(22)10-9-15-7-5-4-6-8-15/h4-8,16H,11-14H2,1-3H3,(H,20,22).
What are the key properties of tert-butyl 3-[(3-phenylprop-2-ynoylamino)methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[(3-phenylprop-2-ynoylamino)methyl]pyrrolidine-1-carboxylate has a molecular weight of 328.41 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-phenylprop-2-ynoylamino)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 86788412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).