[4-[(1R,2S,4S,5R)-5,6,6-trimethyl-2-bicyclo[2.2.1]heptanyl]phenyl] N-phenylcarbamate

C23H27NO2 — CID 7688468

IUPAC[4-[(1R,2S,4S,5R)-5,6,6-trimethyl-2-bicyclo[2.2.1]heptanyl]phenyl] N-phenylcarbamate
SMILESC[C@@H]1[C@@H]2C[C@H](c3ccc(OC(=O)Nc4ccccc4)cc3)[C@@H](C2)C1(C)C
InChIInChI=1S/C23H27NO2/c1-15-17-13-20(21(14-17)23(15,2)3)16-9-11-19(12-10-16)26-22(25)24-18-7-5-4-6-8-18/h4-12,15,17,20-21H,13-14H2,1-3H3,(H,24,25)/t15-,17-,20-,21-/m1/s1
InChIKeyCOBDRXXOEJTYQG-UAMLPYHUSA-N
MW349.47 g/mol
LogP6.08
Rot. Bonds3

About [4-[(1R,2S,4S,5R)-5,6,6-trimethyl-2-bicyclo[2.2.1]heptanyl]phenyl] N-phenylcarbamate

[4-[(1R,2S,4S,5R)-5,6,6-trimethyl-2-bicyclo[2.2.1]heptanyl]phenyl] N-phenylcarbamate (PubChem CID 7688468) has the molecular formula C23H27NO2 and a molecular weight of 349.47 g/mol. Its IUPAC name is [4-[(1R,2S,4S,5R)-5,6,6-trimethyl-2-bicyclo[2.2.1]heptanyl]phenyl] N-phenylcarbamate.

Molecular Properties

Compound Name[4-[(1R,2S,4S,5R)-5,6,6-trimethyl-2-bicyclo[2.2.1]heptanyl]phenyl] N-phenylcarbamate
PubChem CID7688468
Molecular FormulaC23H27NO2
Molecular Weight349.47 g/mol
Exact Mass349.20
IUPAC Name[4-[(1R,2S,4S,5R)-5,6,6-trimethyl-2-bicyclo[2.2.1]heptanyl]phenyl] N-phenylcarbamate
SMILESC[C@@H]1[C@@H]2C[C@H](c3ccc(OC(=O)Nc4ccccc4)cc3)[C@@H](C2)C1(C)C
InChIInChI=1S/C23H27NO2/c1-15-17-13-20(21(14-17)23(15,2)3)16-9-11-19(12-10-16)26-22(25)24-18-7-5-4-6-8-18/h4-12,15,17,20-21H,13-14H2,1-3H3,(H,24,25)/t15-,17-,20-,21-/m1/s1
InChIKeyCOBDRXXOEJTYQG-UAMLPYHUSA-N
XLogP6.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.47
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-[(1R,2S,4S,5R)-5,6,6-trimethyl-2-bicyclo[2.2.1]heptanyl]phenyl] N-phenylcarbamate?
The IUPAC name of [4-[(1R,2S,4S,5R)-5,6,6-trimethyl-2-bicyclo[2.2.1]heptanyl]phenyl] N-phenylcarbamate (CID 7688468) is [4-[(1R,2S,4S,5R)-5,6,6-trimethyl-2-bicyclo[2.2.1]heptanyl]phenyl] N-phenylcarbamate.
What is the SMILES notation for [4-[(1R,2S,4S,5R)-5,6,6-trimethyl-2-bicyclo[2.2.1]heptanyl]phenyl] N-phenylcarbamate?
The canonical SMILES for [4-[(1R,2S,4S,5R)-5,6,6-trimethyl-2-bicyclo[2.2.1]heptanyl]phenyl] N-phenylcarbamate is C[C@@H]1[C@@H]2C[C@H](c3ccc(OC(=O)Nc4ccccc4)cc3)[C@@H](C2)C1(C)C.
What is the InChIKey of [4-[(1R,2S,4S,5R)-5,6,6-trimethyl-2-bicyclo[2.2.1]heptanyl]phenyl] N-phenylcarbamate?
The InChIKey is COBDRXXOEJTYQG-UAMLPYHUSA-N. The full InChI is InChI=1S/C23H27NO2/c1-15-17-13-20(21(14-17)23(15,2)3)16-9-11-19(12-10-16)26-22(25)24-18-7-5-4-6-8-18/h4-12,15,17,20-21H,13-14H2,1-3H3,(H,24,25)/t15-,17-,20-,21-/m1/s1.
What are the key properties of [4-[(1R,2S,4S,5R)-5,6,6-trimethyl-2-bicyclo[2.2.1]heptanyl]phenyl] N-phenylcarbamate?
[4-[(1R,2S,4S,5R)-5,6,6-trimethyl-2-bicyclo[2.2.1]heptanyl]phenyl] N-phenylcarbamate has a molecular weight of 349.47 g/mol, XLogP of 6.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R,2S,4S,5R)-5,6,6-trimethyl-2-bicyclo[2.2.1]heptanyl]phenyl] N-phenylcarbamate is sourced from PubChem (CID 7688468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).