tert-butyl 4-amino-2-methylpyrrolidine-1-carboxylate;N-(1,2,3,4-tetrahydronaphthalen-1-yl)formamide

C21H33N3O3 — CID 145496732

IUPACtert-butyl 4-amino-2-methylpyrrolidine-1-carboxylate;N-(1,2,3,4-tetrahydronaphthalen-1-yl)formamide
SMILESCC1CC(N)CN1C(=O)OC(C)(C)C.O=CNC1CCCc2ccccc21
InChIInChI=1S/C11H13NO.C10H20N2O2/c13-8-12-11-7-3-5-9-4-1-2-6-10(9)11;1-7-5-8(11)6-12(7)9(13)14-10(2,3)4/h1-2,4,6,8,11H,3,5,7H2,(H,12,13);7-8H,5-6,11H2,1-4H3
InChIKeyZUEZOPJMYMDFME-UHFFFAOYSA-N
MW375.51 g/mol
LogP3.15
Rot. Bonds2

About tert-butyl 4-amino-2-methylpyrrolidine-1-carboxylate;N-(1,2,3,4-tetrahydronaphthalen-1-yl)formamide

tert-butyl 4-amino-2-methylpyrrolidine-1-carboxylate;N-(1,2,3,4-tetrahydronaphthalen-1-yl)formamide (PubChem CID 145496732) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is tert-butyl 4-amino-2-methylpyrrolidine-1-carboxylate;N-(1,2,3,4-tetrahydronaphthalen-1-yl)formamide.

Molecular Properties

Compound Nametert-butyl 4-amino-2-methylpyrrolidine-1-carboxylate;N-(1,2,3,4-tetrahydronaphthalen-1-yl)formamide
PubChem CID145496732
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Nametert-butyl 4-amino-2-methylpyrrolidine-1-carboxylate;N-(1,2,3,4-tetrahydronaphthalen-1-yl)formamide
SMILESCC1CC(N)CN1C(=O)OC(C)(C)C.O=CNC1CCCc2ccccc21
InChIInChI=1S/C11H13NO.C10H20N2O2/c13-8-12-11-7-3-5-9-4-1-2-6-10(9)11;1-7-5-8(11)6-12(7)9(13)14-10(2,3)4/h1-2,4,6,8,11H,3,5,7H2,(H,12,13);7-8H,5-6,11H2,1-4H3
InChIKeyZUEZOPJMYMDFME-UHFFFAOYSA-N
XLogP3.15
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[[1-(4-amino-2-methylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate;sulfanol;N-(1,2,3,4-tetrahydronaphthalen-1-yl)formamide
CID 143537833
N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]formamide
CID 45098245
tert-butyl (2R)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 8927006
2-amino-N-[1-(2,4-dimethylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]acetamide;N-(1,2,3,4-tetrahydronaphthalen-1-yl)formamide
CID 143537765
tert-butyl 3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118293692
tert-butyl (2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 59415460
tert-butyl N-[(2S)-1-[[1-[(4S)-4-amino-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 126725333
tert-butyl N-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoylamino)carbamate
CID 134106785
tert-butyl N-[(Z,2S)-3-[[1-(4-amino-2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]hex-3-en-2-yl]-N-methylcarbamate;methanamine;N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 145496741
1-O-tert-butyl 2-O-methyl (4S)-4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]pyrrolidine-1,2-dicarboxylate
CID 130371642
cis-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 8019669
(2S,4S)-4-amino-1-[(2S)-2-[[(2S)-2-(dimethylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 70988087

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-2-methylpyrrolidine-1-carboxylate;N-(1,2,3,4-tetrahydronaphthalen-1-yl)formamide?
The IUPAC name of tert-butyl 4-amino-2-methylpyrrolidine-1-carboxylate;N-(1,2,3,4-tetrahydronaphthalen-1-yl)formamide (CID 145496732) is tert-butyl 4-amino-2-methylpyrrolidine-1-carboxylate;N-(1,2,3,4-tetrahydronaphthalen-1-yl)formamide.
What is the SMILES notation for tert-butyl 4-amino-2-methylpyrrolidine-1-carboxylate;N-(1,2,3,4-tetrahydronaphthalen-1-yl)formamide?
The canonical SMILES for tert-butyl 4-amino-2-methylpyrrolidine-1-carboxylate;N-(1,2,3,4-tetrahydronaphthalen-1-yl)formamide is CC1CC(N)CN1C(=O)OC(C)(C)C.O=CNC1CCCc2ccccc21.
What is the InChIKey of tert-butyl 4-amino-2-methylpyrrolidine-1-carboxylate;N-(1,2,3,4-tetrahydronaphthalen-1-yl)formamide?
The InChIKey is ZUEZOPJMYMDFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO.C10H20N2O2/c13-8-12-11-7-3-5-9-4-1-2-6-10(9)11;1-7-5-8(11)6-12(7)9(13)14-10(2,3)4/h1-2,4,6,8,11H,3,5,7H2,(H,12,13);7-8H,5-6,11H2,1-4H3.
What are the key properties of tert-butyl 4-amino-2-methylpyrrolidine-1-carboxylate;N-(1,2,3,4-tetrahydronaphthalen-1-yl)formamide?
tert-butyl 4-amino-2-methylpyrrolidine-1-carboxylate;N-(1,2,3,4-tetrahydronaphthalen-1-yl)formamide has a molecular weight of 375.51 g/mol, XLogP of 3.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-2-methylpyrrolidine-1-carboxylate;N-(1,2,3,4-tetrahydronaphthalen-1-yl)formamide is sourced from PubChem (CID 145496732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).