tert-butyl N-[[(3R)-1-[2-(dimethylamino)pyridine-4-carbonyl]pyrrolidin-3-yl]methyl]carbamate

C18H28N4O3 — CID 96548737

IUPACtert-butyl N-[[(3R)-1-[2-(dimethylamino)pyridine-4-carbonyl]pyrrolidin-3-yl]methyl]carbamate
SMILESCN(C)c1cc(C(=O)N2CC[C@H](CNC(=O)OC(C)(C)C)C2)ccn1
InChIInChI=1S/C18H28N4O3/c1-18(2,3)25-17(24)20-11-13-7-9-22(12-13)16(23)14-6-8-19-15(10-14)21(4)5/h6,8,10,13H,7,9,11-12H2,1-5H3,(H,20,24)/t13-/m1/s1
InChIKeyNSRFUXUTYTZPES-CYBMUJFWSA-N
MW348.45 g/mol
LogP2.13
Rot. Bonds4

About tert-butyl N-[[(3R)-1-[2-(dimethylamino)pyridine-4-carbonyl]pyrrolidin-3-yl]methyl]carbamate

tert-butyl N-[[(3R)-1-[2-(dimethylamino)pyridine-4-carbonyl]pyrrolidin-3-yl]methyl]carbamate (PubChem CID 96548737) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is tert-butyl N-[[(3R)-1-[2-(dimethylamino)pyridine-4-carbonyl]pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3R)-1-[2-(dimethylamino)pyridine-4-carbonyl]pyrrolidin-3-yl]methyl]carbamate
PubChem CID96548737
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Nametert-butyl N-[[(3R)-1-[2-(dimethylamino)pyridine-4-carbonyl]pyrrolidin-3-yl]methyl]carbamate
SMILESCN(C)c1cc(C(=O)N2CC[C@H](CNC(=O)OC(C)(C)C)C2)ccn1
InChIInChI=1S/C18H28N4O3/c1-18(2,3)25-17(24)20-11-13-7-9-22(12-13)16(23)14-6-8-19-15(10-14)21(4)5/h6,8,10,13H,7,9,11-12H2,1-5H3,(H,20,24)/t13-/m1/s1
InChIKeyNSRFUXUTYTZPES-CYBMUJFWSA-N
XLogP2.13
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[[(3S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)pyrrolidin-3-yl]methyl]carbamate
CID 97174609
[2-(dimethylamino)-4-pyridinyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79031539
tert-butyl N-[(1-acetylpyrrolidin-3-yl)methyl]carbamate
CID 86648179
tert-butyl N-[[(3S)-1-(4-methyl-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate
CID 97176211
methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate
CID 170984745
[2-(dimethylamino)-4-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone
CID 43476814
tert-butyl N-[[(3R)-1-(1H-indole-2-carbonyl)pyrrolidin-3-yl]methyl]carbamate
CID 96548725
tert-butyl N-[[1-(2-chloro-4-pyridinyl)piperidin-4-yl]methyl]carbamate
CID 121204851
tert-butyl N-[[(3S)-1-(pyrazine-2-carbonyl)piperidin-3-yl]methyl]carbamate
CID 94824268
tert-butyl N-[[1-(pyrazine-2-carbonyl)piperidin-4-yl]methyl]carbamate
CID 71632480
tert-butyl N-[[1-(5-bromonaphthalene-2-carbonyl)piperidin-4-yl]methyl]carbamate
CID 171396385
tert-butyl N-[[1-(3,5-dichloro-4-methoxybenzoyl)piperidin-4-yl]methyl]carbamate
CID 47089868

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3R)-1-[2-(dimethylamino)pyridine-4-carbonyl]pyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(3R)-1-[2-(dimethylamino)pyridine-4-carbonyl]pyrrolidin-3-yl]methyl]carbamate (CID 96548737) is tert-butyl N-[[(3R)-1-[2-(dimethylamino)pyridine-4-carbonyl]pyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3R)-1-[2-(dimethylamino)pyridine-4-carbonyl]pyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3R)-1-[2-(dimethylamino)pyridine-4-carbonyl]pyrrolidin-3-yl]methyl]carbamate is CN(C)c1cc(C(=O)N2CC[C@H](CNC(=O)OC(C)(C)C)C2)ccn1.
What is the InChIKey of tert-butyl N-[[(3R)-1-[2-(dimethylamino)pyridine-4-carbonyl]pyrrolidin-3-yl]methyl]carbamate?
The InChIKey is NSRFUXUTYTZPES-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-18(2,3)25-17(24)20-11-13-7-9-22(12-13)16(23)14-6-8-19-15(10-14)21(4)5/h6,8,10,13H,7,9,11-12H2,1-5H3,(H,20,24)/t13-/m1/s1.
What are the key properties of tert-butyl N-[[(3R)-1-[2-(dimethylamino)pyridine-4-carbonyl]pyrrolidin-3-yl]methyl]carbamate?
tert-butyl N-[[(3R)-1-[2-(dimethylamino)pyridine-4-carbonyl]pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 348.45 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3R)-1-[2-(dimethylamino)pyridine-4-carbonyl]pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 96548737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).