tert-butyl-[(6-formyl-3-pyridinyl)methyl]carbamic acid

C12H16N2O3 — CID 87099044

IUPACtert-butyl-[(6-formyl-3-pyridinyl)methyl]carbamic acid
SMILESCC(C)(C)N(Cc1ccc(C=O)nc1)C(=O)O
InChIInChI=1S/C12H16N2O3/c1-12(2,3)14(11(16)17)7-9-4-5-10(8-15)13-6-9/h4-6,8H,7H2,1-3H3,(H,16,17)
InChIKeyWNQLDBJPNDBURT-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.17
Rot. Bonds3

About tert-butyl-[(6-formyl-3-pyridinyl)methyl]carbamic acid

tert-butyl-[(6-formyl-3-pyridinyl)methyl]carbamic acid (PubChem CID 87099044) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is tert-butyl-[(6-formyl-3-pyridinyl)methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(6-formyl-3-pyridinyl)methyl]carbamic acid
PubChem CID87099044
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Nametert-butyl-[(6-formyl-3-pyridinyl)methyl]carbamic acid
SMILESCC(C)(C)N(Cc1ccc(C=O)nc1)C(=O)O
InChIInChI=1S/C12H16N2O3/c1-12(2,3)14(11(16)17)7-9-4-5-10(8-15)13-6-9/h4-6,8H,7H2,1-3H3,(H,16,17)
InChIKeyWNQLDBJPNDBURT-UHFFFAOYSA-N
XLogP2.17
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[(2-methanehydrazonoyl-4-pyridinyl)methyl]carbamic acid
CID 174049994
5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-2-carbaldehyde
CID 6425101
tert-butyl-[[5-[[tert-butyl(carboxy)amino]methyl]furan-2-yl]methyl]carbamic acid
CID 118692225
5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyridine-2-carbaldehyde
CID 142526581
5-(ethoxymethyl)pyridine-2-carbaldehyde
CID 88594299
(3-bromophenyl)methyl-tert-butylcarbamic acid
CID 66590853
tert-butyl-[(5-cyanopyrimidin-2-yl)methyl]carbamic acid
CID 68681996
5-[(2S)-2-amino-1-hydroxypropan-2-yl]pyridine-2-carbaldehyde
CID 55274198
tert-butyl N-[[4-(6-formyl-3-pyridinyl)phenyl]methyl]carbamate
CID 134274886
tert-butyl-[[4-[[(2R,3R)-2,3-dihydroxy-4-(4-methylanilino)-4-oxobutanoyl]amino]phenyl]methyl]carbamic acid
CID 68917299
N-benzyl-N-tert-butyl-2,2,2-trichloroacetamide
CID 15830435
2-[4-(2-aminoethyl)phenyl]ethyl-tert-butylcarbamic acid
CID 146598746

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(6-formyl-3-pyridinyl)methyl]carbamic acid?
The IUPAC name of tert-butyl-[(6-formyl-3-pyridinyl)methyl]carbamic acid (CID 87099044) is tert-butyl-[(6-formyl-3-pyridinyl)methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(6-formyl-3-pyridinyl)methyl]carbamic acid?
The canonical SMILES for tert-butyl-[(6-formyl-3-pyridinyl)methyl]carbamic acid is CC(C)(C)N(Cc1ccc(C=O)nc1)C(=O)O.
What is the InChIKey of tert-butyl-[(6-formyl-3-pyridinyl)methyl]carbamic acid?
The InChIKey is WNQLDBJPNDBURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-12(2,3)14(11(16)17)7-9-4-5-10(8-15)13-6-9/h4-6,8H,7H2,1-3H3,(H,16,17).
What are the key properties of tert-butyl-[(6-formyl-3-pyridinyl)methyl]carbamic acid?
tert-butyl-[(6-formyl-3-pyridinyl)methyl]carbamic acid has a molecular weight of 236.27 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(6-formyl-3-pyridinyl)methyl]carbamic acid is sourced from PubChem (CID 87099044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).