tert-butyl (1R,3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate

C14H21N3O3 — CID 144701088

IUPACtert-butyl (1R,3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CCC(C2)[C@H]1C(=O)NCC#N
InChIInChI=1S/C14H21N3O3/c1-14(2,3)20-13(19)17-10-5-4-9(8-10)11(17)12(18)16-7-6-15/h9-11H,4-5,7-8H2,1-3H3,(H,16,18)/t9?,10-,11+/m1/s1
InChIKeyAJFSONMDTBCXHM-ZOCYIJKUSA-N
MW279.34 g/mol
LogP1.41
Rot. Bonds2

About tert-butyl (1R,3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 144701088) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is tert-butyl (1R,3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID144701088
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Nametert-butyl (1R,3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CCC(C2)[C@H]1C(=O)NCC#N
InChIInChI=1S/C14H21N3O3/c1-14(2,3)20-13(19)17-10-5-4-9(8-10)11(17)12(18)16-7-6-15/h9-11H,4-5,7-8H2,1-3H3,(H,16,18)/t9?,10-,11+/m1/s1
InChIKeyAJFSONMDTBCXHM-ZOCYIJKUSA-N
XLogP1.41
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S,4S)-3-[(2-amino-2-oxoethyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 144701100
tert-butyl (3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.0]hexane-2-carboxylate
CID 155275928
tert-butyl (1R,3S,4S)-3-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90430709
tert-butyl (1R,3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;1-(3-fluoro-4-methylphenyl)-4-methylsulfanylpiperazine
CID 144701199
tert-butyl (1R,3S,4S)-3-prop-1-en-2-yl-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 158704301
tert-butyl 3-(hydroxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 54775395
2-O-tert-butyl 3-O-ethyl 2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 67275908
tert-butyl (3S)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 86276472
tert-butyl (1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 129229667
tert-butyl (1R,3S,4S)-3-[[(1R)-2-[4-bromo-2-fluoro-5-[hydroxy(methoxy)methyl]phenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 170151984
tert-butyl (1R,3S,4S)-3-[[1-cyano-2-(4,5-dibromo-3-fluorothiophen-2-yl)ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90431347
tert-butyl (1R,3S,4S)-3-[(2-amino-5-bromophenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 102529281

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 144701088) is tert-butyl (1R,3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CCC(C2)[C@H]1C(=O)NCC#N.
What is the InChIKey of tert-butyl (1R,3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is AJFSONMDTBCXHM-ZOCYIJKUSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-14(2,3)20-13(19)17-10-5-4-9(8-10)11(17)12(18)16-7-6-15/h9-11H,4-5,7-8H2,1-3H3,(H,16,18)/t9?,10-,11+/m1/s1.
What are the key properties of tert-butyl (1R,3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1R,3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 279.34 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 144701088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).