tert-butyl 2-[2-[(1-methylpyrrol-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate

C17H29N3O2 — CID 107244606

IUPACtert-butyl 2-[2-[(1-methylpyrrol-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate
SMILESCn1cccc1CNCCC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H29N3O2/c1-17(2,3)22-16(21)20-12-6-7-14(20)9-10-18-13-15-8-5-11-19(15)4/h5,8,11,14,18H,6-7,9-10,12-13H2,1-4H3
InChIKeyNLTMWQWOVQYQHS-UHFFFAOYSA-N
MW307.44 g/mol
LogP2.90
Rot. Bonds5

About tert-butyl 2-[2-[(1-methylpyrrol-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate

tert-butyl 2-[2-[(1-methylpyrrol-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate (PubChem CID 107244606) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is tert-butyl 2-[2-[(1-methylpyrrol-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[(1-methylpyrrol-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate
PubChem CID107244606
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Nametert-butyl 2-[2-[(1-methylpyrrol-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate
SMILESCn1cccc1CNCCC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H29N3O2/c1-17(2,3)22-16(21)20-12-6-7-14(20)9-10-18-13-15-8-5-11-19(15)4/h5,8,11,14,18H,6-7,9-10,12-13H2,1-4H3
InChIKeyNLTMWQWOVQYQHS-UHFFFAOYSA-N
XLogP2.90
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[2-[(2-methylphenyl)methylamino]ethyl]pyrrolidine-1-carboxylate
CID 107244310
tert-butyl 2-[2-(1,3-thiazol-5-ylmethylamino)ethyl]pyrrolidine-1-carboxylate
CID 107244411
tert-butyl 2-[2-(2-cyclohexylethylamino)ethyl]pyrrolidine-1-carboxylate
CID 107244617
tert-butyl 2-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]pyrrolidine-1-carboxylate
CID 107244446
tert-butyl 2-[2-[(2-bromo-4-methoxyphenyl)methylamino]ethyl]pyrrolidine-1-carboxylate
CID 112748950
tert-butyl 2-[2-[(2-methyl-3-phenylprop-2-enyl)amino]ethyl]pyrrolidine-1-carboxylate
CID 72524883
tert-butyl 2-[2-[(3-methoxy-3-methylbutyl)amino]ethyl]pyrrolidine-1-carboxylate
CID 107244579
tert-butyl 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]ethyl]pyrrolidine-1-carboxylate
CID 107244426
tert-butyl 2-[2-[4-(4-bromophenyl)anilino]ethyl]pyrrolidine-1-carboxylate
CID 160674172
tert-butyl 2-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate
CID 107244514
tert-butyl 2-[2-(cyclohexylamino)ethyl]pyrrolidine-1-carboxylate
CID 107244337
tert-butyl 2-[2-[[3-(4-fluorophenyl)-2-methylprop-2-enyl]amino]ethyl]pyrrolidine-1-carboxylate
CID 72651225

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(1-methylpyrrol-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-[(1-methylpyrrol-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate (CID 107244606) is tert-butyl 2-[2-[(1-methylpyrrol-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[(1-methylpyrrol-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[(1-methylpyrrol-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate is Cn1cccc1CNCCC1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-[(1-methylpyrrol-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate?
The InChIKey is NLTMWQWOVQYQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2/c1-17(2,3)22-16(21)20-12-6-7-14(20)9-10-18-13-15-8-5-11-19(15)4/h5,8,11,14,18H,6-7,9-10,12-13H2,1-4H3.
What are the key properties of tert-butyl 2-[2-[(1-methylpyrrol-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[2-[(1-methylpyrrol-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate has a molecular weight of 307.44 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[(1-methylpyrrol-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107244606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).