tert-butyl N-[[4-[5-(methylamino)-1H-pyrrol-3-yl]phenyl]methyl]carbamate

C17H23N3O2 — CID 141329791

IUPACtert-butyl N-[[4-[5-(methylamino)-1H-pyrrol-3-yl]phenyl]methyl]carbamate
SMILESCNc1cc(-c2ccc(CNC(=O)OC(C)(C)C)cc2)c[nH]1
InChIInChI=1S/C17H23N3O2/c1-17(2,3)22-16(21)20-10-12-5-7-13(8-6-12)14-9-15(18-4)19-11-14/h5-9,11,18-19H,10H2,1-4H3,(H,20,21)
InChIKeyCVMZXMIWLVOOJA-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.75
Rot. Bonds4

About tert-butyl N-[[4-[5-(methylamino)-1H-pyrrol-3-yl]phenyl]methyl]carbamate

tert-butyl N-[[4-[5-(methylamino)-1H-pyrrol-3-yl]phenyl]methyl]carbamate (PubChem CID 141329791) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is tert-butyl N-[[4-[5-(methylamino)-1H-pyrrol-3-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[5-(methylamino)-1H-pyrrol-3-yl]phenyl]methyl]carbamate
PubChem CID141329791
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Nametert-butyl N-[[4-[5-(methylamino)-1H-pyrrol-3-yl]phenyl]methyl]carbamate
SMILESCNc1cc(-c2ccc(CNC(=O)OC(C)(C)C)cc2)c[nH]1
InChIInChI=1S/C17H23N3O2/c1-17(2,3)22-16(21)20-10-12-5-7-13(8-6-12)14-9-15(18-4)19-11-14/h5-9,11,18-19H,10H2,1-4H3,(H,20,21)
InChIKeyCVMZXMIWLVOOJA-UHFFFAOYSA-N
XLogP3.75
TPSA66.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl N-[(4-ethenylphenyl)methyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[5-(methylamino)-1H-pyrrol-3-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[5-(methylamino)-1H-pyrrol-3-yl]phenyl]methyl]carbamate (CID 141329791) is tert-butyl N-[[4-[5-(methylamino)-1H-pyrrol-3-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[5-(methylamino)-1H-pyrrol-3-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[5-(methylamino)-1H-pyrrol-3-yl]phenyl]methyl]carbamate is CNc1cc(-c2ccc(CNC(=O)OC(C)(C)C)cc2)c[nH]1.
What is the InChIKey of tert-butyl N-[[4-[5-(methylamino)-1H-pyrrol-3-yl]phenyl]methyl]carbamate?
The InChIKey is CVMZXMIWLVOOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-17(2,3)22-16(21)20-10-12-5-7-13(8-6-12)14-9-15(18-4)19-11-14/h5-9,11,18-19H,10H2,1-4H3,(H,20,21).
What are the key properties of tert-butyl N-[[4-[5-(methylamino)-1H-pyrrol-3-yl]phenyl]methyl]carbamate?
tert-butyl N-[[4-[5-(methylamino)-1H-pyrrol-3-yl]phenyl]methyl]carbamate has a molecular weight of 301.39 g/mol, XLogP of 3.75, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[5-(methylamino)-1H-pyrrol-3-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 141329791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).