tert-butyl N-ethyl-N-[(1S,9S,10S)-4-hydroxy-9-tetracyclo[8.4.0.01,12.02,7]tetradeca-2(7),3,5-trienyl]carbamate

C21H29NO3 — CID 167261599

IUPACtert-butyl N-ethyl-N-[(1S,9S,10S)-4-hydroxy-9-tetracyclo[8.4.0.01,12.02,7]tetradeca-2(7),3,5-trienyl]carbamate
SMILESCCN(C(=O)OC(C)(C)C)[C@H]1Cc2ccc(O)cc2[C@@]23CCC2C[C@H]13
InChIInChI=1S/C21H29NO3/c1-5-22(19(24)25-20(2,3)4)18-10-13-6-7-15(23)12-16(13)21-9-8-14(21)11-17(18)21/h6-7,12,14,17-18,23H,5,8-11H2,1-4H3/t14?,17-,18+,21-/m1/s1
InChIKeyPLFDMOGXQITLJY-BEWIMKILSA-N
MW343.47 g/mol
LogP4.24
Rot. Bonds2

About tert-butyl N-ethyl-N-[(1S,9S,10S)-4-hydroxy-9-tetracyclo[8.4.0.01,12.02,7]tetradeca-2(7),3,5-trienyl]carbamate

tert-butyl N-ethyl-N-[(1S,9S,10S)-4-hydroxy-9-tetracyclo[8.4.0.01,12.02,7]tetradeca-2(7),3,5-trienyl]carbamate (PubChem CID 167261599) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[(1S,9S,10S)-4-hydroxy-9-tetracyclo[8.4.0.01,12.02,7]tetradeca-2(7),3,5-trienyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-[(1S,9S,10S)-4-hydroxy-9-tetracyclo[8.4.0.01,12.02,7]tetradeca-2(7),3,5-trienyl]carbamate
PubChem CID167261599
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Nametert-butyl N-ethyl-N-[(1S,9S,10S)-4-hydroxy-9-tetracyclo[8.4.0.01,12.02,7]tetradeca-2(7),3,5-trienyl]carbamate
SMILESCCN(C(=O)OC(C)(C)C)[C@H]1Cc2ccc(O)cc2[C@@]23CCC2C[C@H]13
InChIInChI=1S/C21H29NO3/c1-5-22(19(24)25-20(2,3)4)18-10-13-6-7-15(23)12-16(13)21-9-8-14(21)11-17(18)21/h6-7,12,14,17-18,23H,5,8-11H2,1-4H3/t14?,17-,18+,21-/m1/s1
InChIKeyPLFDMOGXQITLJY-BEWIMKILSA-N
XLogP4.24
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-ethyl-N-[(1S,9S,10S)-4-hydroxy-9-tetracyclo[8.4.0.01,12.02,7]tetradeca-2(7),3,5-trienyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[(1S,9S,10S)-4-hydroxy-9-tetracyclo[8.4.0.01,12.02,7]tetradeca-2(7),3,5-trienyl]carbamate?
The IUPAC name of tert-butyl N-ethyl-N-[(1S,9S,10S)-4-hydroxy-9-tetracyclo[8.4.0.01,12.02,7]tetradeca-2(7),3,5-trienyl]carbamate (CID 167261599) is tert-butyl N-ethyl-N-[(1S,9S,10S)-4-hydroxy-9-tetracyclo[8.4.0.01,12.02,7]tetradeca-2(7),3,5-trienyl]carbamate.
What is the SMILES notation for tert-butyl N-ethyl-N-[(1S,9S,10S)-4-hydroxy-9-tetracyclo[8.4.0.01,12.02,7]tetradeca-2(7),3,5-trienyl]carbamate?
The canonical SMILES for tert-butyl N-ethyl-N-[(1S,9S,10S)-4-hydroxy-9-tetracyclo[8.4.0.01,12.02,7]tetradeca-2(7),3,5-trienyl]carbamate is CCN(C(=O)OC(C)(C)C)[C@H]1Cc2ccc(O)cc2[C@@]23CCC2C[C@H]13.
What is the InChIKey of tert-butyl N-ethyl-N-[(1S,9S,10S)-4-hydroxy-9-tetracyclo[8.4.0.01,12.02,7]tetradeca-2(7),3,5-trienyl]carbamate?
The InChIKey is PLFDMOGXQITLJY-BEWIMKILSA-N. The full InChI is InChI=1S/C21H29NO3/c1-5-22(19(24)25-20(2,3)4)18-10-13-6-7-15(23)12-16(13)21-9-8-14(21)11-17(18)21/h6-7,12,14,17-18,23H,5,8-11H2,1-4H3/t14?,17-,18+,21-/m1/s1.
What are the key properties of tert-butyl N-ethyl-N-[(1S,9S,10S)-4-hydroxy-9-tetracyclo[8.4.0.01,12.02,7]tetradeca-2(7),3,5-trienyl]carbamate?
tert-butyl N-ethyl-N-[(1S,9S,10S)-4-hydroxy-9-tetracyclo[8.4.0.01,12.02,7]tetradeca-2(7),3,5-trienyl]carbamate has a molecular weight of 343.47 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-[(1S,9S,10S)-4-hydroxy-9-tetracyclo[8.4.0.01,12.02,7]tetradeca-2(7),3,5-trienyl]carbamate is sourced from PubChem (CID 167261599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).