(ethoxycarbonylamino) 2-methyl-3-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoate

C17H27NO4 — CID 174106356

IUPAC(ethoxycarbonylamino) 2-methyl-3-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoate
SMILESCCOC(=O)NOC(=O)C(C)=CC1C[C@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C17H27NO4/c1-6-21-15(20)18-22-14(19)11(2)9-13-10-12-7-8-17(13,5)16(12,3)4/h9,12-13H,6-8,10H2,1-5H3,(H,18,20)/t12-,13?,17-/m1/s1
InChIKeyYZNCQHNUVBCRNG-HTCLMOQTSA-N
MW309.41 g/mol
LogP3.60
Rot. Bonds3

About (ethoxycarbonylamino) 2-methyl-3-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoate

(ethoxycarbonylamino) 2-methyl-3-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoate (PubChem CID 174106356) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is (ethoxycarbonylamino) 2-methyl-3-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoate.

Molecular Properties

Compound Name(ethoxycarbonylamino) 2-methyl-3-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoate
PubChem CID174106356
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Name(ethoxycarbonylamino) 2-methyl-3-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoate
SMILESCCOC(=O)NOC(=O)C(C)=CC1C[C@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C17H27NO4/c1-6-21-15(20)18-22-14(19)11(2)9-13-10-12-7-8-17(13,5)16(12,3)4/h9,12-13H,6-8,10H2,1-5H3,(H,18,20)/t12-,13?,17-/m1/s1
InChIKeyYZNCQHNUVBCRNG-HTCLMOQTSA-N
XLogP3.60
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (ethoxycarbonylamino) 2-methyl-3-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl N-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoylamino]carbamate
CID 99952297
ethyl (2S)-3-amino-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoate
CID 124853315
(2-thiocyanatoacetyl) 2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methylidene]butanoate
CID 174453744
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-2-methylbut-2-enoate
CID 6428437
[(E)-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methylideneamino]urea
CID 98523899
ethyl 3-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propanoate
CID 98076218
ethyl 4-oxo-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]butanoate
CID 60660753
N'-ethoxy-N-[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanediamide
CID 50936438
bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-2-methylbut-2-enedioate
CID 171775158
(ethoxycarbonylamino) 2,3-dimethylbut-2-enoate
CID 87102957
[(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
2-hydroxyethyl N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamate
CID 79345179

Frequently Asked Questions

What is the IUPAC name of (ethoxycarbonylamino) 2-methyl-3-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoate?
The IUPAC name of (ethoxycarbonylamino) 2-methyl-3-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoate (CID 174106356) is (ethoxycarbonylamino) 2-methyl-3-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoate.
What is the SMILES notation for (ethoxycarbonylamino) 2-methyl-3-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoate?
The canonical SMILES for (ethoxycarbonylamino) 2-methyl-3-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoate is CCOC(=O)NOC(=O)C(C)=CC1C[C@H]2CC[C@@]1(C)C2(C)C.
What is the InChIKey of (ethoxycarbonylamino) 2-methyl-3-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoate?
The InChIKey is YZNCQHNUVBCRNG-HTCLMOQTSA-N. The full InChI is InChI=1S/C17H27NO4/c1-6-21-15(20)18-22-14(19)11(2)9-13-10-12-7-8-17(13,5)16(12,3)4/h9,12-13H,6-8,10H2,1-5H3,(H,18,20)/t12-,13?,17-/m1/s1.
What are the key properties of (ethoxycarbonylamino) 2-methyl-3-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoate?
(ethoxycarbonylamino) 2-methyl-3-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoate has a molecular weight of 309.41 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (ethoxycarbonylamino) 2-methyl-3-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoate is sourced from PubChem (CID 174106356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).