[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-formamidoprop-2-enoate

C14H21NO3 — CID 174391355

IUPAC[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-formamidoprop-2-enoate
SMILESC=C(NC=O)C(=O)OC1C[C@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C14H21NO3/c1-9(15-8-16)12(17)18-11-7-10-5-6-14(11,4)13(10,2)3/h8,10-11H,1,5-7H2,2-4H3,(H,15,16)/t10-,11?,14-/m1/s1
InChIKeyLCBJFPLELXNQOM-VBCZDQSUSA-N
MW251.33 g/mol
LogP2.00
Rot. Bonds4

About [(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-formamidoprop-2-enoate

[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-formamidoprop-2-enoate (PubChem CID 174391355) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is [(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-formamidoprop-2-enoate.

Molecular Properties

Compound Name[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-formamidoprop-2-enoate
PubChem CID174391355
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-formamidoprop-2-enoate
SMILESC=C(NC=O)C(=O)OC1C[C@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C14H21NO3/c1-9(15-8-16)12(17)18-11-7-10-5-6-14(11,4)13(10,2)3/h8,10-11H,1,5-7H2,2-4H3,(H,15,16)/t10-,11?,14-/m1/s1
InChIKeyLCBJFPLELXNQOM-VBCZDQSUSA-N
XLogP2.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-formamidoprop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-chloroprop-2-enoate
CID 139519667
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-2-methylbut-2-enoate
CID 6428437
2-oxo-2-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]acetic acid
CID 174735483
2-methylprop-2-enoic acid;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 66952615
4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]penta-2,4-dienoic acid
CID 87060059
prop-2-enoic acid;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 174869515
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
CID 904858
[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]carbamate
CID 10453143
ethene;[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 134330267
bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-2-methylbut-2-enedioate
CID 171775158
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 6950273
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 66836214

Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-formamidoprop-2-enoate?
The IUPAC name of [(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-formamidoprop-2-enoate (CID 174391355) is [(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-formamidoprop-2-enoate.
What is the SMILES notation for [(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-formamidoprop-2-enoate?
The canonical SMILES for [(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-formamidoprop-2-enoate is C=C(NC=O)C(=O)OC1C[C@H]2CC[C@@]1(C)C2(C)C.
What is the InChIKey of [(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-formamidoprop-2-enoate?
The InChIKey is LCBJFPLELXNQOM-VBCZDQSUSA-N. The full InChI is InChI=1S/C14H21NO3/c1-9(15-8-16)12(17)18-11-7-10-5-6-14(11,4)13(10,2)3/h8,10-11H,1,5-7H2,2-4H3,(H,15,16)/t10-,11?,14-/m1/s1.
What are the key properties of [(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-formamidoprop-2-enoate?
[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-formamidoprop-2-enoate has a molecular weight of 251.33 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-formamidoprop-2-enoate is sourced from PubChem (CID 174391355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).