tert-butyl N-[(1R)-2-oxo-1-phenyl-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]carbamate

C23H34N2O3 — CID 10667896

IUPACtert-butyl N-[(1R)-2-oxo-1-phenyl-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C(=O)N[C@H]1C[C@H]2CC[C@]1(C)C2(C)C)c1ccccc1
InChIInChI=1S/C23H34N2O3/c1-21(2,3)28-20(27)25-18(15-10-8-7-9-11-15)19(26)24-17-14-16-12-13-23(17,6)22(16,4)5/h7-11,16-18H,12-14H2,1-6H3,(H,24,26)(H,25,27)/t16-,17+,18-,23+/m1/s1
InChIKeyHTLAZPFBORFUPN-MIVHDCIWSA-N
MW386.54 g/mol
LogP4.58
Rot. Bonds4

About tert-butyl N-[(1R)-2-oxo-1-phenyl-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]carbamate

tert-butyl N-[(1R)-2-oxo-1-phenyl-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]carbamate (PubChem CID 10667896) has the molecular formula C23H34N2O3 and a molecular weight of 386.54 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2-oxo-1-phenyl-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-2-oxo-1-phenyl-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]carbamate
PubChem CID10667896
Molecular FormulaC23H34N2O3
Molecular Weight386.54 g/mol
Exact Mass386.26
IUPAC Nametert-butyl N-[(1R)-2-oxo-1-phenyl-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C(=O)N[C@H]1C[C@H]2CC[C@]1(C)C2(C)C)c1ccccc1
InChIInChI=1S/C23H34N2O3/c1-21(2,3)28-20(27)25-18(15-10-8-7-9-11-15)19(26)24-17-14-16-12-13-23(17,6)22(16,4)5/h7-11,16-18H,12-14H2,1-6H3,(H,24,26)(H,25,27)/t16-,17+,18-,23+/m1/s1
InChIKeyHTLAZPFBORFUPN-MIVHDCIWSA-N
XLogP4.58
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-2-oxo-1-phenyl-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-2-oxo-1-phenyl-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]carbamate (CID 10667896) is tert-butyl N-[(1R)-2-oxo-1-phenyl-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-2-oxo-1-phenyl-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-2-oxo-1-phenyl-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](C(=O)N[C@H]1C[C@H]2CC[C@]1(C)C2(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1R)-2-oxo-1-phenyl-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]carbamate?
The InChIKey is HTLAZPFBORFUPN-MIVHDCIWSA-N. The full InChI is InChI=1S/C23H34N2O3/c1-21(2,3)28-20(27)25-18(15-10-8-7-9-11-15)19(26)24-17-14-16-12-13-23(17,6)22(16,4)5/h7-11,16-18H,12-14H2,1-6H3,(H,24,26)(H,25,27)/t16-,17+,18-,23+/m1/s1.
What are the key properties of tert-butyl N-[(1R)-2-oxo-1-phenyl-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]carbamate?
tert-butyl N-[(1R)-2-oxo-1-phenyl-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]carbamate has a molecular weight of 386.54 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-2-oxo-1-phenyl-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]carbamate is sourced from PubChem (CID 10667896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).