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

C11H17NO3 — CID 91390552

IUPACethyl N-[(1S,2S,3S,4R)-3-formyl-2-bicyclo[2.2.1]heptanyl]carbamate
SMILESCCOC(=O)N[C@H]1[C@H]2CC[C@H](C2)[C@@H]1C=O
InChIInChI=1S/C11H17NO3/c1-2-15-11(14)12-10-8-4-3-7(5-8)9(10)6-13/h6-10H,2-5H2,1H3,(H,12,14)/t7-,8+,9+,10+/m1/s1
InChIKeyBMLVMMVUVXGMSD-KATARQTJSA-N
MW211.26 g/mol
LogP1.35
Rot. Bonds3

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

ethyl N-[(1S,2S,3S,4R)-3-formyl-2-bicyclo[2.2.1]heptanyl]carbamate (PubChem CID 91390552) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is ethyl N-[(1S,2S,3S,4R)-3-formyl-2-bicyclo[2.2.1]heptanyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(1S,2S,3S,4R)-3-formyl-2-bicyclo[2.2.1]heptanyl]carbamate
PubChem CID91390552
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Nameethyl N-[(1S,2S,3S,4R)-3-formyl-2-bicyclo[2.2.1]heptanyl]carbamate
SMILESCCOC(=O)N[C@H]1[C@H]2CC[C@H](C2)[C@@H]1C=O
InChIInChI=1S/C11H17NO3/c1-2-15-11(14)12-10-8-4-3-7(5-8)9(10)6-13/h6-10H,2-5H2,1H3,(H,12,14)/t7-,8+,9+,10+/m1/s1
InChIKeyBMLVMMVUVXGMSD-KATARQTJSA-N
XLogP1.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-(3-formyl-2-bicyclo[2.2.1]heptanyl)carbamate
CID 23543652
tert-butyl N-[(1S,2R,4R)-3-formyl-2-bicyclo[2.2.1]heptanyl]carbamate
CID 178199914
ethyl N-[3-(hydroxymethyl)-2-bicyclo[2.2.2]oct-5-enyl]carbamate
CID 12792764
ethyl N-[(1S,2S,3R,4R)-3-(1H-indol-3-yl)-2-bicyclo[2.2.1]heptanyl]carbamate
CID 15656668
diethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 58077966
diethyl (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 11107465
diethyl (2R,3R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59722419
bicyclo[2.2.1]heptane-2,3-dicarbaldehyde
CID 13411221
tert-butyl N-[(1S,2S,3S,4R)-3-(2-oxoethyl)-2-bicyclo[2.2.1]heptanyl]carbamate
CID 90942911
ethyl N-[4-(methylamino)cyclohexyl]carbamate
CID 43653652
ethyl N-(4-propylcyclohexyl)carbamate
CID 61381222
benzyl N-[(1S,2S,3S,4R)-3-ethyl-2-bicyclo[2.2.1]heptanyl]carbamate
CID 171422180

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(1S,2S,3S,4R)-3-formyl-2-bicyclo[2.2.1]heptanyl]carbamate?
The IUPAC name of ethyl N-[(1S,2S,3S,4R)-3-formyl-2-bicyclo[2.2.1]heptanyl]carbamate (CID 91390552) is ethyl N-[(1S,2S,3S,4R)-3-formyl-2-bicyclo[2.2.1]heptanyl]carbamate.
What is the SMILES notation for ethyl N-[(1S,2S,3S,4R)-3-formyl-2-bicyclo[2.2.1]heptanyl]carbamate?
The canonical SMILES for ethyl N-[(1S,2S,3S,4R)-3-formyl-2-bicyclo[2.2.1]heptanyl]carbamate is CCOC(=O)N[C@H]1[C@H]2CC[C@H](C2)[C@@H]1C=O.
What is the InChIKey of ethyl N-[(1S,2S,3S,4R)-3-formyl-2-bicyclo[2.2.1]heptanyl]carbamate?
The InChIKey is BMLVMMVUVXGMSD-KATARQTJSA-N. The full InChI is InChI=1S/C11H17NO3/c1-2-15-11(14)12-10-8-4-3-7(5-8)9(10)6-13/h6-10H,2-5H2,1H3,(H,12,14)/t7-,8+,9+,10+/m1/s1.
What are the key properties of ethyl N-[(1S,2S,3S,4R)-3-formyl-2-bicyclo[2.2.1]heptanyl]carbamate?
ethyl N-[(1S,2S,3S,4R)-3-formyl-2-bicyclo[2.2.1]heptanyl]carbamate has a molecular weight of 211.26 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(1S,2S,3S,4R)-3-formyl-2-bicyclo[2.2.1]heptanyl]carbamate is sourced from PubChem (CID 91390552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).