ethyl N-[(1S,2R,3R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate

C13H23NO3 — CID 7054096

IUPACethyl N-[(1S,2R,3R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate
SMILESCCOC(=O)N[C@@H]1[C@H]2CC[C@@](C)([C@H]1O)C2(C)C
InChIInChI=1S/C13H23NO3/c1-5-17-11(16)14-9-8-6-7-13(4,10(9)15)12(8,2)3/h8-10,15H,5-7H2,1-4H3,(H,14,16)/t8-,9-,10+,13+/m1/s1
InChIKeyZPRXYQLZYUPPGR-DNJQJEMRSA-N
MW241.33 g/mol
LogP1.92
Rot. Bonds2

About ethyl N-[(1S,2R,3R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate

ethyl N-[(1S,2R,3R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate (PubChem CID 7054096) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is ethyl N-[(1S,2R,3R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(1S,2R,3R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate
PubChem CID7054096
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nameethyl N-[(1S,2R,3R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate
SMILESCCOC(=O)N[C@@H]1[C@H]2CC[C@@](C)([C@H]1O)C2(C)C
InChIInChI=1S/C13H23NO3/c1-5-17-11(16)14-9-8-6-7-13(4,10(9)15)12(8,2)3/h8-10,15H,5-7H2,1-4H3,(H,14,16)/t8-,9-,10+,13+/m1/s1
InChIKeyZPRXYQLZYUPPGR-DNJQJEMRSA-N
XLogP1.92
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze ethyl N-[(1S,2R,3R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate with MolForge

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Related Compounds

ethyl N-[(1R,2S,3R,4S)-3-(ethoxycarbonylamino)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate
CID 11868331
(1R,2R,3S,4R)-3-(hydroxyamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 124910474
(1R,2S,3R,4R)-3-(butylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 98129574
(2-ethoxy-2-oxoethyl)-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-methylsulfanium bromide
CID 25058623
(1R,2R,3S,4R)-3-(2-hydroxyethylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 124768497
1,7,7-trimethyl-3-(propan-2-ylamino)bicyclo[2.2.1]heptan-2-ol
CID 14764693
1-[(2S,3R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)sulfonylurea
CID 59004857
N,N-diethyl-2-[(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-methylamino]acetamide
CID 24832219
ethyl N-(4-hydroxy-4-methylcyclohexyl)carbamate
CID 22273026
[(1R,2R,3R,4R)-3-(carbamoylamino)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea
CID 100805855
N-[(2R,3S)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-(pyrrolidine-1-carbonyl)benzamide
CID 139247777
N-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 10568303

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(1S,2R,3R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate?
The IUPAC name of ethyl N-[(1S,2R,3R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate (CID 7054096) is ethyl N-[(1S,2R,3R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate.
What is the SMILES notation for ethyl N-[(1S,2R,3R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate?
The canonical SMILES for ethyl N-[(1S,2R,3R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate is CCOC(=O)N[C@@H]1[C@H]2CC[C@@](C)([C@H]1O)C2(C)C.
What is the InChIKey of ethyl N-[(1S,2R,3R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate?
The InChIKey is ZPRXYQLZYUPPGR-DNJQJEMRSA-N. The full InChI is InChI=1S/C13H23NO3/c1-5-17-11(16)14-9-8-6-7-13(4,10(9)15)12(8,2)3/h8-10,15H,5-7H2,1-4H3,(H,14,16)/t8-,9-,10+,13+/m1/s1.
What are the key properties of ethyl N-[(1S,2R,3R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate?
ethyl N-[(1S,2R,3R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate has a molecular weight of 241.33 g/mol, XLogP of 1.92, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(1S,2R,3R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate is sourced from PubChem (CID 7054096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).