(1-methyl-9-oxo-1,2,3,4,10,10a-hexahydrophenanthren-4a-yl) carbamate

C16H19NO3 — CID 57053081

IUPAC(1-methyl-9-oxo-1,2,3,4,10,10a-hexahydrophenanthren-4a-yl) carbamate
SMILESCC1CCCC2(OC(N)=O)c3ccccc3C(=O)CC12
InChIInChI=1S/C16H19NO3/c1-10-5-4-8-16(20-15(17)19)12-7-3-2-6-11(12)14(18)9-13(10)16/h2-3,6-7,10,13H,4-5,8-9H2,1H3,(H2,17,19)
InChIKeyWXSBFHBEFHSUBN-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.00
Rot. Bonds1

About (1-methyl-9-oxo-1,2,3,4,10,10a-hexahydrophenanthren-4a-yl) carbamate

(1-methyl-9-oxo-1,2,3,4,10,10a-hexahydrophenanthren-4a-yl) carbamate (PubChem CID 57053081) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (1-methyl-9-oxo-1,2,3,4,10,10a-hexahydrophenanthren-4a-yl) carbamate.

Molecular Properties

Compound Name(1-methyl-9-oxo-1,2,3,4,10,10a-hexahydrophenanthren-4a-yl) carbamate
PubChem CID57053081
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(1-methyl-9-oxo-1,2,3,4,10,10a-hexahydrophenanthren-4a-yl) carbamate
SMILESCC1CCCC2(OC(N)=O)c3ccccc3C(=O)CC12
InChIInChI=1S/C16H19NO3/c1-10-5-4-8-16(20-15(17)19)12-7-3-2-6-11(12)14(18)9-13(10)16/h2-3,6-7,10,13H,4-5,8-9H2,1H3,(H2,17,19)
InChIKeyWXSBFHBEFHSUBN-UHFFFAOYSA-N
XLogP3.00
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-9-oxo-1,2,3,4,10,10a-hexahydrophenanthren-4a-yl) carbamate?
The IUPAC name of (1-methyl-9-oxo-1,2,3,4,10,10a-hexahydrophenanthren-4a-yl) carbamate (CID 57053081) is (1-methyl-9-oxo-1,2,3,4,10,10a-hexahydrophenanthren-4a-yl) carbamate.
What is the SMILES notation for (1-methyl-9-oxo-1,2,3,4,10,10a-hexahydrophenanthren-4a-yl) carbamate?
The canonical SMILES for (1-methyl-9-oxo-1,2,3,4,10,10a-hexahydrophenanthren-4a-yl) carbamate is CC1CCCC2(OC(N)=O)c3ccccc3C(=O)CC12.
What is the InChIKey of (1-methyl-9-oxo-1,2,3,4,10,10a-hexahydrophenanthren-4a-yl) carbamate?
The InChIKey is WXSBFHBEFHSUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-10-5-4-8-16(20-15(17)19)12-7-3-2-6-11(12)14(18)9-13(10)16/h2-3,6-7,10,13H,4-5,8-9H2,1H3,(H2,17,19).
What are the key properties of (1-methyl-9-oxo-1,2,3,4,10,10a-hexahydrophenanthren-4a-yl) carbamate?
(1-methyl-9-oxo-1,2,3,4,10,10a-hexahydrophenanthren-4a-yl) carbamate has a molecular weight of 273.33 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-9-oxo-1,2,3,4,10,10a-hexahydrophenanthren-4a-yl) carbamate is sourced from PubChem (CID 57053081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).