tert-butyl N-[3-(methylcarbamoyl)-4-pyridinyl]carbamate

C12H17N3O3 — CID 58835250

IUPACtert-butyl N-[3-(methylcarbamoyl)-4-pyridinyl]carbamate
SMILESCNC(=O)c1cnccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C12H17N3O3/c1-12(2,3)18-11(17)15-9-5-6-14-7-8(9)10(16)13-4/h5-7H,1-4H3,(H,13,16)(H,14,15,17)
InChIKeyAUTDZFNBYYTAHP-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.79
Rot. Bonds2

About tert-butyl N-[3-(methylcarbamoyl)-4-pyridinyl]carbamate

tert-butyl N-[3-(methylcarbamoyl)-4-pyridinyl]carbamate (PubChem CID 58835250) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is tert-butyl N-[3-(methylcarbamoyl)-4-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(methylcarbamoyl)-4-pyridinyl]carbamate
PubChem CID58835250
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Nametert-butyl N-[3-(methylcarbamoyl)-4-pyridinyl]carbamate
SMILESCNC(=O)c1cnccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C12H17N3O3/c1-12(2,3)18-11(17)15-9-5-6-14-7-8(9)10(16)13-4/h5-7H,1-4H3,(H,13,16)(H,14,15,17)
InChIKeyAUTDZFNBYYTAHP-UHFFFAOYSA-N
XLogP1.79
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(methylcarbamoyl)-4-pyridinyl]carbamic acid
CID 151478044
tert-butyl N-(3-tert-butyl-4-pyridinyl)carbamate
CID 19871466
tert-butyl N-[4-iodo-2-(methylcarbamoyl)phenyl]carbamate
CID 176806470
tert-butyl N-[3-(1-chlorocyclopropyl)-4-pyridinyl]carbamate
CID 171497546
tert-butyl N-[3-(2-fluoroethyl)-4-pyridinyl]carbamate
CID 86706800
tert-butyl N-[3-[(4-methoxybenzoyl)amino]-4-pyridinyl]carbamate
CID 12069537
4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-3-carboxylic acid
CID 114518113
tert-butyl N-[4-(6-chloropyridazin-3-yl)-3-pyridinyl]carbamate
CID 177188563
tert-butyl N-[3-(2,2-difluoroethoxy)-4-pyridinyl]carbamate
CID 170730754
tert-butyl N-(4-methoxypyridine-3-carbonyl)carbamate
CID 155774608
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]prop-2-enoate
CID 68898452
tert-butyl N-pyrazin-2-ylcarbamate;ethane
CID 153338007

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(methylcarbamoyl)-4-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[3-(methylcarbamoyl)-4-pyridinyl]carbamate (CID 58835250) is tert-butyl N-[3-(methylcarbamoyl)-4-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(methylcarbamoyl)-4-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(methylcarbamoyl)-4-pyridinyl]carbamate is CNC(=O)c1cnccc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-(methylcarbamoyl)-4-pyridinyl]carbamate?
The InChIKey is AUTDZFNBYYTAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-12(2,3)18-11(17)15-9-5-6-14-7-8(9)10(16)13-4/h5-7H,1-4H3,(H,13,16)(H,14,15,17).
What are the key properties of tert-butyl N-[3-(methylcarbamoyl)-4-pyridinyl]carbamate?
tert-butyl N-[3-(methylcarbamoyl)-4-pyridinyl]carbamate has a molecular weight of 251.29 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(methylcarbamoyl)-4-pyridinyl]carbamate is sourced from PubChem (CID 58835250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).