methyl N-[[4-(3-aminopyrrolidine-1-carbonyl)-2-pyridinyl]methyl]carbamate

C13H18N4O3 — CID 112530810

IUPACmethyl N-[[4-(3-aminopyrrolidine-1-carbonyl)-2-pyridinyl]methyl]carbamate
SMILESCOC(=O)NCc1cc(C(=O)N2CCC(N)C2)ccn1
InChIInChI=1S/C13H18N4O3/c1-20-13(19)16-7-11-6-9(2-4-15-11)12(18)17-5-3-10(14)8-17/h2,4,6,10H,3,5,7-8,14H2,1H3,(H,16,19)
InChIKeyNISZWSTVKRGTBU-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.11
Rot. Bonds3

About methyl N-[[4-(3-aminopyrrolidine-1-carbonyl)-2-pyridinyl]methyl]carbamate

methyl N-[[4-(3-aminopyrrolidine-1-carbonyl)-2-pyridinyl]methyl]carbamate (PubChem CID 112530810) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is methyl N-[[4-(3-aminopyrrolidine-1-carbonyl)-2-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[4-(3-aminopyrrolidine-1-carbonyl)-2-pyridinyl]methyl]carbamate
PubChem CID112530810
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Namemethyl N-[[4-(3-aminopyrrolidine-1-carbonyl)-2-pyridinyl]methyl]carbamate
SMILESCOC(=O)NCc1cc(C(=O)N2CCC(N)C2)ccn1
InChIInChI=1S/C13H18N4O3/c1-20-13(19)16-7-11-6-9(2-4-15-11)12(18)17-5-3-10(14)8-17/h2,4,6,10H,3,5,7-8,14H2,1H3,(H,16,19)
InChIKeyNISZWSTVKRGTBU-UHFFFAOYSA-N
XLogP0.11
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[2-[(methoxycarbonylamino)methyl]pyridine-4-carbonyl]piperidine-2-carboxylate
CID 112531565
ethyl N-[[4-(3-hydroxyazetidine-1-carbonyl)-2-pyridinyl]methyl]carbamate
CID 112531402
N-[[4-(4-aminopiperidine-1-carbonyl)-2-pyridinyl]methyl]methanesulfonamide
CID 112531128
ethyl N-[[4-(piperidine-1-carbonyl)-2-pyridinyl]methyl]carbamate
CID 112530420
N-[[4-[4-(hydroxymethyl)piperidine-1-carbonyl]-2-pyridinyl]methyl]acetamide
CID 112531754
(2-fluoro-4-pyridinyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 64570308
[(3R)-3-aminopyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 113282283
methyl 1-[2-[(dimethylcarbamoylamino)methyl]pyridine-4-carbonyl]piperidine-3-carboxylate
CID 112531632
[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-(2-propyl-4-pyridinyl)methanone
CID 56880493
(3-ethylpyrrolidin-1-yl)-(2-fluoro-4-pyridinyl)methanone
CID 115686935
(3-aminopyrrolidin-1-yl)-(3,4-dichlorophenyl)methanone
CID 59657843
(4-aminopiperidin-1-yl)-(2-methoxy-4-pyridinyl)methanone
CID 121200428

Frequently Asked Questions

What is the IUPAC name of methyl N-[[4-(3-aminopyrrolidine-1-carbonyl)-2-pyridinyl]methyl]carbamate?
The IUPAC name of methyl N-[[4-(3-aminopyrrolidine-1-carbonyl)-2-pyridinyl]methyl]carbamate (CID 112530810) is methyl N-[[4-(3-aminopyrrolidine-1-carbonyl)-2-pyridinyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[4-(3-aminopyrrolidine-1-carbonyl)-2-pyridinyl]methyl]carbamate?
The canonical SMILES for methyl N-[[4-(3-aminopyrrolidine-1-carbonyl)-2-pyridinyl]methyl]carbamate is COC(=O)NCc1cc(C(=O)N2CCC(N)C2)ccn1.
What is the InChIKey of methyl N-[[4-(3-aminopyrrolidine-1-carbonyl)-2-pyridinyl]methyl]carbamate?
The InChIKey is NISZWSTVKRGTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-20-13(19)16-7-11-6-9(2-4-15-11)12(18)17-5-3-10(14)8-17/h2,4,6,10H,3,5,7-8,14H2,1H3,(H,16,19).
What are the key properties of methyl N-[[4-(3-aminopyrrolidine-1-carbonyl)-2-pyridinyl]methyl]carbamate?
methyl N-[[4-(3-aminopyrrolidine-1-carbonyl)-2-pyridinyl]methyl]carbamate has a molecular weight of 278.31 g/mol, XLogP of 0.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[4-(3-aminopyrrolidine-1-carbonyl)-2-pyridinyl]methyl]carbamate is sourced from PubChem (CID 112530810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).