tert-butyl N-[4-methoxy-2-[(1-methylpyrrolidin-3-yl)amino]phenyl]carbamate

C17H27N3O3 — CID 107239677

IUPACtert-butyl N-[4-methoxy-2-[(1-methylpyrrolidin-3-yl)amino]phenyl]carbamate
SMILESCOc1ccc(NC(=O)OC(C)(C)C)c(NC2CCN(C)C2)c1
InChIInChI=1S/C17H27N3O3/c1-17(2,3)23-16(21)19-14-7-6-13(22-5)10-15(14)18-12-8-9-20(4)11-12/h6-7,10,12,18H,8-9,11H2,1-5H3,(H,19,21)
InChIKeyGMGKUBJUDFTKMM-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.16
Rot. Bonds4

About tert-butyl N-[4-methoxy-2-[(1-methylpyrrolidin-3-yl)amino]phenyl]carbamate

tert-butyl N-[4-methoxy-2-[(1-methylpyrrolidin-3-yl)amino]phenyl]carbamate (PubChem CID 107239677) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is tert-butyl N-[4-methoxy-2-[(1-methylpyrrolidin-3-yl)amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-methoxy-2-[(1-methylpyrrolidin-3-yl)amino]phenyl]carbamate
PubChem CID107239677
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Nametert-butyl N-[4-methoxy-2-[(1-methylpyrrolidin-3-yl)amino]phenyl]carbamate
SMILESCOc1ccc(NC(=O)OC(C)(C)C)c(NC2CCN(C)C2)c1
InChIInChI=1S/C17H27N3O3/c1-17(2,3)23-16(21)19-14-7-6-13(22-5)10-15(14)18-12-8-9-20(4)11-12/h6-7,10,12,18H,8-9,11H2,1-5H3,(H,19,21)
InChIKeyGMGKUBJUDFTKMM-UHFFFAOYSA-N
XLogP3.16
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-[(3-aminocyclopentyl)amino]-4-methoxyphenyl]carbamate
CID 107239722
tert-butyl N-[4-methoxy-2-(piperidin-3-ylamino)phenyl]carbamate
CID 107239688
tert-butyl 3-(2-bromo-5-methoxyanilino)pyrrolidine-1-carboxylate
CID 103820985
tert-butyl N-[2-(1-cyclopropylpropylamino)-4-methoxyphenyl]carbamate
CID 107239747
tert-butyl N-[4-methoxy-2-(3-methylbutylamino)phenyl]carbamate
CID 107239683
tert-butyl N-[2-(2-cyclopentyl-2-hydroxyethyl)-4-methoxyphenyl]carbamate
CID 67684676
tert-butyl N-(4-methoxy-2-prop-1-en-2-ylphenyl)carbamate
CID 71540754
tert-butyl N-[2-(2-cyclopropyl-2-oxoethyl)-4-methoxyphenyl]carbamate;ethane
CID 143915168
tert-butyl N-[4-methoxy-2-(3-methoxybutan-2-ylamino)phenyl]carbamate
CID 107239711
tert-butyl N-[4-methoxy-2-[(3-methyloxetan-3-yl)methylamino]phenyl]carbamate
CID 107239723
tert-butyl N-[4-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]carbamate
CID 107240717
3-methyl-4-[(1-methylpyrrolidin-3-yl)amino]benzoic acid
CID 62711351

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-methoxy-2-[(1-methylpyrrolidin-3-yl)amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-methoxy-2-[(1-methylpyrrolidin-3-yl)amino]phenyl]carbamate (CID 107239677) is tert-butyl N-[4-methoxy-2-[(1-methylpyrrolidin-3-yl)amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-methoxy-2-[(1-methylpyrrolidin-3-yl)amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-methoxy-2-[(1-methylpyrrolidin-3-yl)amino]phenyl]carbamate is COc1ccc(NC(=O)OC(C)(C)C)c(NC2CCN(C)C2)c1.
What is the InChIKey of tert-butyl N-[4-methoxy-2-[(1-methylpyrrolidin-3-yl)amino]phenyl]carbamate?
The InChIKey is GMGKUBJUDFTKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-17(2,3)23-16(21)19-14-7-6-13(22-5)10-15(14)18-12-8-9-20(4)11-12/h6-7,10,12,18H,8-9,11H2,1-5H3,(H,19,21).
What are the key properties of tert-butyl N-[4-methoxy-2-[(1-methylpyrrolidin-3-yl)amino]phenyl]carbamate?
tert-butyl N-[4-methoxy-2-[(1-methylpyrrolidin-3-yl)amino]phenyl]carbamate has a molecular weight of 321.42 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-methoxy-2-[(1-methylpyrrolidin-3-yl)amino]phenyl]carbamate is sourced from PubChem (CID 107239677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).