phenyl N-[[5-[(phenoxycarbonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]carbamate

C23H26N2O4 — CID 21249452

IUPACphenyl N-[[5-[(phenoxycarbonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]carbamate
SMILESO=C(NCC1CC2CC1CC2CNC(=O)Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C23H26N2O4/c26-22(28-20-7-3-1-4-8-20)24-14-18-12-17-11-16(18)13-19(17)15-25-23(27)29-21-9-5-2-6-10-21/h1-10,16-19H,11-15H2,(H,24,26)(H,25,27)
InChIKeyPAIIQIVAKJJZJH-UHFFFAOYSA-N
MW394.47 g/mol
LogP4.23
Rot. Bonds6

About phenyl N-[[5-[(phenoxycarbonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]carbamate

phenyl N-[[5-[(phenoxycarbonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]carbamate (PubChem CID 21249452) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is phenyl N-[[5-[(phenoxycarbonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]carbamate.

Molecular Properties

Compound Namephenyl N-[[5-[(phenoxycarbonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]carbamate
PubChem CID21249452
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Namephenyl N-[[5-[(phenoxycarbonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]carbamate
SMILESO=C(NCC1CC2CC1CC2CNC(=O)Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C23H26N2O4/c26-22(28-20-7-3-1-4-8-20)24-14-18-12-17-11-16(18)13-19(17)15-25-23(27)29-21-9-5-2-6-10-21/h1-10,16-19H,11-15H2,(H,24,26)(H,25,27)
InChIKeyPAIIQIVAKJJZJH-UHFFFAOYSA-N
XLogP4.23
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of phenyl N-[[5-[(phenoxycarbonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]carbamate?
The IUPAC name of phenyl N-[[5-[(phenoxycarbonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]carbamate (CID 21249452) is phenyl N-[[5-[(phenoxycarbonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]carbamate.
What is the SMILES notation for phenyl N-[[5-[(phenoxycarbonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]carbamate?
The canonical SMILES for phenyl N-[[5-[(phenoxycarbonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]carbamate is O=C(NCC1CC2CC1CC2CNC(=O)Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of phenyl N-[[5-[(phenoxycarbonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]carbamate?
The InChIKey is PAIIQIVAKJJZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c26-22(28-20-7-3-1-4-8-20)24-14-18-12-17-11-16(18)13-19(17)15-25-23(27)29-21-9-5-2-6-10-21/h1-10,16-19H,11-15H2,(H,24,26)(H,25,27).
What are the key properties of phenyl N-[[5-[(phenoxycarbonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]carbamate?
phenyl N-[[5-[(phenoxycarbonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]carbamate has a molecular weight of 394.47 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[[5-[(phenoxycarbonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]carbamate is sourced from PubChem (CID 21249452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).