(3,4-dichlorophenyl)-[(5S)-3-propyl-8-azabicyclo[3.2.1]octan-3-yl]methanone

C17H21Cl2NO — CID 71095335

IUPAC(3,4-dichlorophenyl)-[(5S)-3-propyl-8-azabicyclo[3.2.1]octan-3-yl]methanone
SMILESCCCC1(C(=O)c2ccc(Cl)c(Cl)c2)CC2CC[C@@H](C1)N2
InChIInChI=1S/C17H21Cl2NO/c1-2-7-17(9-12-4-5-13(10-17)20-12)16(21)11-3-6-14(18)15(19)8-11/h3,6,8,12-13,20H,2,4-5,7,9-10H2,1H3/t12-,13?,17?/m0/s1
InChIKeyUFQHROQVLQZXDY-POZPTJLLSA-N
MW326.27 g/mol
LogP4.88
Rot. Bonds4

About (3,4-dichlorophenyl)-[(5S)-3-propyl-8-azabicyclo[3.2.1]octan-3-yl]methanone

(3,4-dichlorophenyl)-[(5S)-3-propyl-8-azabicyclo[3.2.1]octan-3-yl]methanone (PubChem CID 71095335) has the molecular formula C17H21Cl2NO and a molecular weight of 326.27 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-[(5S)-3-propyl-8-azabicyclo[3.2.1]octan-3-yl]methanone.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-[(5S)-3-propyl-8-azabicyclo[3.2.1]octan-3-yl]methanone
PubChem CID71095335
Molecular FormulaC17H21Cl2NO
Molecular Weight326.27 g/mol
Exact Mass325.10
IUPAC Name(3,4-dichlorophenyl)-[(5S)-3-propyl-8-azabicyclo[3.2.1]octan-3-yl]methanone
SMILESCCCC1(C(=O)c2ccc(Cl)c(Cl)c2)CC2CC[C@@H](C1)N2
InChIInChI=1S/C17H21Cl2NO/c1-2-7-17(9-12-4-5-13(10-17)20-12)16(21)11-3-6-14(18)15(19)8-11/h3,6,8,12-13,20H,2,4-5,7,9-10H2,1H3/t12-,13?,17?/m0/s1
InChIKeyUFQHROQVLQZXDY-POZPTJLLSA-N
XLogP4.88
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-[(5S)-3-propyl-8-azabicyclo[3.2.1]octan-3-yl]methanone?
The IUPAC name of (3,4-dichlorophenyl)-[(5S)-3-propyl-8-azabicyclo[3.2.1]octan-3-yl]methanone (CID 71095335) is (3,4-dichlorophenyl)-[(5S)-3-propyl-8-azabicyclo[3.2.1]octan-3-yl]methanone.
What is the SMILES notation for (3,4-dichlorophenyl)-[(5S)-3-propyl-8-azabicyclo[3.2.1]octan-3-yl]methanone?
The canonical SMILES for (3,4-dichlorophenyl)-[(5S)-3-propyl-8-azabicyclo[3.2.1]octan-3-yl]methanone is CCCC1(C(=O)c2ccc(Cl)c(Cl)c2)CC2CC[C@@H](C1)N2.
What is the InChIKey of (3,4-dichlorophenyl)-[(5S)-3-propyl-8-azabicyclo[3.2.1]octan-3-yl]methanone?
The InChIKey is UFQHROQVLQZXDY-POZPTJLLSA-N. The full InChI is InChI=1S/C17H21Cl2NO/c1-2-7-17(9-12-4-5-13(10-17)20-12)16(21)11-3-6-14(18)15(19)8-11/h3,6,8,12-13,20H,2,4-5,7,9-10H2,1H3/t12-,13?,17?/m0/s1.
What are the key properties of (3,4-dichlorophenyl)-[(5S)-3-propyl-8-azabicyclo[3.2.1]octan-3-yl]methanone?
(3,4-dichlorophenyl)-[(5S)-3-propyl-8-azabicyclo[3.2.1]octan-3-yl]methanone has a molecular weight of 326.27 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-[(5S)-3-propyl-8-azabicyclo[3.2.1]octan-3-yl]methanone is sourced from PubChem (CID 71095335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).