(2S)-2-(9-methyl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)pyrrolidine

C15H21NO — CID 175052060

IUPAC(2S)-2-(9-methyl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)pyrrolidine
SMILESCc1cccc2c1C([C@@H]1CCCN1)OCCC2
InChIInChI=1S/C15H21NO/c1-11-5-2-6-12-7-4-10-17-15(14(11)12)13-8-3-9-16-13/h2,5-6,13,15-16H,3-4,7-10H2,1H3/t13-,15?/m0/s1
InChIKeyBVMZKRBKTFTOHZ-CFMCSPIPSA-N
MW231.34 g/mol
LogP2.75
Rot. Bonds1

About (2S)-2-(9-methyl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)pyrrolidine

(2S)-2-(9-methyl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)pyrrolidine (PubChem CID 175052060) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is (2S)-2-(9-methyl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)pyrrolidine.

Molecular Properties

Compound Name(2S)-2-(9-methyl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)pyrrolidine
PubChem CID175052060
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name(2S)-2-(9-methyl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)pyrrolidine
SMILESCc1cccc2c1C([C@@H]1CCCN1)OCCC2
InChIInChI=1S/C15H21NO/c1-11-5-2-6-12-7-4-10-17-15(14(11)12)13-8-3-9-16-13/h2,5-6,13,15-16H,3-4,7-10H2,1H3/t13-,15?/m0/s1
InChIKeyBVMZKRBKTFTOHZ-CFMCSPIPSA-N
XLogP2.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9-methyl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)pyrrolidine?
The IUPAC name of (2S)-2-(9-methyl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)pyrrolidine (CID 175052060) is (2S)-2-(9-methyl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)pyrrolidine.
What is the SMILES notation for (2S)-2-(9-methyl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)pyrrolidine?
The canonical SMILES for (2S)-2-(9-methyl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)pyrrolidine is Cc1cccc2c1C([C@@H]1CCCN1)OCCC2.
What is the InChIKey of (2S)-2-(9-methyl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)pyrrolidine?
The InChIKey is BVMZKRBKTFTOHZ-CFMCSPIPSA-N. The full InChI is InChI=1S/C15H21NO/c1-11-5-2-6-12-7-4-10-17-15(14(11)12)13-8-3-9-16-13/h2,5-6,13,15-16H,3-4,7-10H2,1H3/t13-,15?/m0/s1.
What are the key properties of (2S)-2-(9-methyl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)pyrrolidine?
(2S)-2-(9-methyl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)pyrrolidine has a molecular weight of 231.34 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(9-methyl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)pyrrolidine is sourced from PubChem (CID 175052060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).