tert-butyl 7-acetamidobicyclo[2.2.1]heptane-2-carboxylate

C14H23NO3 — CID 163458051

IUPACtert-butyl 7-acetamidobicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(=O)NC1C2CCC1C(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H23NO3/c1-8(16)15-12-9-5-6-10(12)11(7-9)13(17)18-14(2,3)4/h9-12H,5-7H2,1-4H3,(H,15,16)
InChIKeyBMDWDPFUQIYNFX-UHFFFAOYSA-N
MW253.34 g/mol
LogP1.88
Rot. Bonds2

About tert-butyl 7-acetamidobicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 7-acetamidobicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 163458051) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is tert-butyl 7-acetamidobicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-acetamidobicyclo[2.2.1]heptane-2-carboxylate
PubChem CID163458051
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nametert-butyl 7-acetamidobicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(=O)NC1C2CCC1C(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H23NO3/c1-8(16)15-12-9-5-6-10(12)11(7-9)13(17)18-14(2,3)4/h9-12H,5-7H2,1-4H3,(H,15,16)
InChIKeyBMDWDPFUQIYNFX-UHFFFAOYSA-N
XLogP1.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 91144013
cis-tert-butyl (1S,2R)-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutyl]carbamoylamino]cyclobutane-1-carboxylate
CID 11682154
tert-butyl (1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate
CID 58855747
tert-butyl N-[(1S,2S,4S,7S)-2-(hydroxymethyl)-7-bicyclo[2.2.1]heptanyl]carbamate
CID 129451895
4-O-tert-butyl 2-O-methyl bicyclo[3.1.0]hexane-2,4-dicarboxylate
CID 53488450
tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 90901644
tert-butyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methoxy(trimethyl)silane
CID 90822079
tert-butyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]piperidine-1-carboxylate
CID 135344448
tert-butyl bicyclo[2.2.1]heptane-2-carboxylate;ethane
CID 91480700
tritert-butyl cyclohexane-1,2,4-tricarboxylate
CID 23444068
ditert-butyl tricyclo[4.2.1.02,5]nonane-3,4-dicarboxylate
CID 129175515
tert-butyl 5-tert-butylbicyclo[2.2.1]heptane-2-carboxylate
CID 129175526

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-acetamidobicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 7-acetamidobicyclo[2.2.1]heptane-2-carboxylate (CID 163458051) is tert-butyl 7-acetamidobicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-acetamidobicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 7-acetamidobicyclo[2.2.1]heptane-2-carboxylate is CC(=O)NC1C2CCC1C(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 7-acetamidobicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is BMDWDPFUQIYNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-8(16)15-12-9-5-6-10(12)11(7-9)13(17)18-14(2,3)4/h9-12H,5-7H2,1-4H3,(H,15,16).
What are the key properties of tert-butyl 7-acetamidobicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 7-acetamidobicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 253.34 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-acetamidobicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 163458051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).