tert-butyl N-[(4R)-4-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentyl]-N-cyclopropylcarbamate

C23H39NO3 — CID 71110185

IUPACtert-butyl N-[(4R)-4-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentyl]-N-cyclopropylcarbamate
SMILESC[C@H](CCCN(C(=O)OC(C)(C)C)C1CC1)[C@H]1CC[C@H]2C(=O)CCC[C@]12C
InChIInChI=1S/C23H39NO3/c1-16(18-12-13-19-20(25)9-6-14-23(18,19)5)8-7-15-24(17-10-11-17)21(26)27-22(2,3)4/h16-19H,6-15H2,1-5H3/t16-,18-,19+,23-/m1/s1
InChIKeyABVUPBNRDACCAH-YQYRJILISA-N
MW377.57 g/mol
LogP5.59
Rot. Bonds6

About tert-butyl N-[(4R)-4-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentyl]-N-cyclopropylcarbamate

tert-butyl N-[(4R)-4-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentyl]-N-cyclopropylcarbamate (PubChem CID 71110185) has the molecular formula C23H39NO3 and a molecular weight of 377.57 g/mol. Its IUPAC name is tert-butyl N-[(4R)-4-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentyl]-N-cyclopropylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(4R)-4-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentyl]-N-cyclopropylcarbamate
PubChem CID71110185
Molecular FormulaC23H39NO3
Molecular Weight377.57 g/mol
Exact Mass377.29
IUPAC Nametert-butyl N-[(4R)-4-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentyl]-N-cyclopropylcarbamate
SMILESC[C@H](CCCN(C(=O)OC(C)(C)C)C1CC1)[C@H]1CC[C@H]2C(=O)CCC[C@]12C
InChIInChI=1S/C23H39NO3/c1-16(18-12-13-19-20(25)9-6-14-23(18,19)5)8-7-15-24(17-10-11-17)21(26)27-22(2,3)4/h16-19H,6-15H2,1-5H3/t16-,18-,19+,23-/m1/s1
InChIKeyABVUPBNRDACCAH-YQYRJILISA-N
XLogP5.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.57
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(4R)-4-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentyl]-N-cyclopropylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4R)-4-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentyl]-N-cyclopropylcarbamate?
The IUPAC name of tert-butyl N-[(4R)-4-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentyl]-N-cyclopropylcarbamate (CID 71110185) is tert-butyl N-[(4R)-4-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentyl]-N-cyclopropylcarbamate.
What is the SMILES notation for tert-butyl N-[(4R)-4-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentyl]-N-cyclopropylcarbamate?
The canonical SMILES for tert-butyl N-[(4R)-4-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentyl]-N-cyclopropylcarbamate is C[C@H](CCCN(C(=O)OC(C)(C)C)C1CC1)[C@H]1CC[C@H]2C(=O)CCC[C@]12C.
What is the InChIKey of tert-butyl N-[(4R)-4-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentyl]-N-cyclopropylcarbamate?
The InChIKey is ABVUPBNRDACCAH-YQYRJILISA-N. The full InChI is InChI=1S/C23H39NO3/c1-16(18-12-13-19-20(25)9-6-14-23(18,19)5)8-7-15-24(17-10-11-17)21(26)27-22(2,3)4/h16-19H,6-15H2,1-5H3/t16-,18-,19+,23-/m1/s1.
What are the key properties of tert-butyl N-[(4R)-4-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentyl]-N-cyclopropylcarbamate?
tert-butyl N-[(4R)-4-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentyl]-N-cyclopropylcarbamate has a molecular weight of 377.57 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4R)-4-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentyl]-N-cyclopropylcarbamate is sourced from PubChem (CID 71110185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).