methyl N-[1-[[6-(aminomethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]carbamate

C12H18N4O4S — CID 114613701

IUPACmethyl N-[1-[[6-(aminomethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]carbamate
SMILESCOC(=O)NC1CCN(S(=O)(=O)c2ccc(CN)nc2)C1
InChIInChI=1S/C12H18N4O4S/c1-20-12(17)15-10-4-5-16(8-10)21(18,19)11-3-2-9(6-13)14-7-11/h2-3,7,10H,4-6,8,13H2,1H3,(H,15,17)
InChIKeyHDBZJOQNYZGSAE-UHFFFAOYSA-N
MW314.37 g/mol
LogP-0.34
Rot. Bonds4

About methyl N-[1-[[6-(aminomethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]carbamate

methyl N-[1-[[6-(aminomethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]carbamate (PubChem CID 114613701) has the molecular formula C12H18N4O4S and a molecular weight of 314.37 g/mol. Its IUPAC name is methyl N-[1-[[6-(aminomethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[[6-(aminomethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]carbamate
PubChem CID114613701
Molecular FormulaC12H18N4O4S
Molecular Weight314.37 g/mol
Exact Mass314.10
IUPAC Namemethyl N-[1-[[6-(aminomethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]carbamate
SMILESCOC(=O)NC1CCN(S(=O)(=O)c2ccc(CN)nc2)C1
InChIInChI=1S/C12H18N4O4S/c1-20-12(17)15-10-4-5-16(8-10)21(18,19)11-3-2-9(6-13)14-7-11/h2-3,7,10H,4-6,8,13H2,1H3,(H,15,17)
InChIKeyHDBZJOQNYZGSAE-UHFFFAOYSA-N
XLogP-0.34
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[6-(aminomethyl)-3-pyridinyl]sulfonyl]-3-methylpiperidin-4-ol
CID 114678175
N-[1-[(6-carbamothioyl-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]acetamide
CID 114614666
methyl N-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]carbamate
CID 110823359
[5-(4-ethyl-3-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]methanamine
CID 114613509
(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)methanamine
CID 114613060
tert-butyl N-[(3S)-1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]carbamate
CID 129375288
ethyl N-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]carbamate
CID 94638463
[5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)-2-pyridinyl]methanamine
CID 114613483
[5-(4-ethylpiperazin-1-yl)sulfonyl-2-pyridinyl]methanamine
CID 114613052
1-[[6-(aminomethyl)-3-pyridinyl]sulfonyl]-3-methylpyrrolidin-3-ol
CID 103355759
[1-[[6-(aminomethyl)-3-pyridinyl]sulfonyl]-3-methylpyrrolidin-2-yl]methanol
CID 102778534
methyl N-[1-(5-bromo-3-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]carbamate
CID 103354671

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[[6-(aminomethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of methyl N-[1-[[6-(aminomethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]carbamate (CID 114613701) is methyl N-[1-[[6-(aminomethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for methyl N-[1-[[6-(aminomethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for methyl N-[1-[[6-(aminomethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]carbamate is COC(=O)NC1CCN(S(=O)(=O)c2ccc(CN)nc2)C1.
What is the InChIKey of methyl N-[1-[[6-(aminomethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]carbamate?
The InChIKey is HDBZJOQNYZGSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4S/c1-20-12(17)15-10-4-5-16(8-10)21(18,19)11-3-2-9(6-13)14-7-11/h2-3,7,10H,4-6,8,13H2,1H3,(H,15,17).
What are the key properties of methyl N-[1-[[6-(aminomethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]carbamate?
methyl N-[1-[[6-(aminomethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]carbamate has a molecular weight of 314.37 g/mol, XLogP of -0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[[6-(aminomethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 114613701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).