(2S)-2-[(1S)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]pyrrolidine

C14H19NO — CID 122456694

IUPAC(2S)-2-[(1S)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]pyrrolidine
SMILESc1ccc2c(c1)CCCO[C@@H]2[C@@H]1CCCN1
InChIInChI=1S/C14H19NO/c1-2-7-12-11(5-1)6-4-10-16-14(12)13-8-3-9-15-13/h1-2,5,7,13-15H,3-4,6,8-10H2/t13-,14-/m0/s1
InChIKeyAPXJHCOUVNNZGL-KBPBESRZSA-N
MW217.31 g/mol
LogP2.44
Rot. Bonds1

About (2S)-2-[(1S)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]pyrrolidine

(2S)-2-[(1S)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]pyrrolidine (PubChem CID 122456694) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is (2S)-2-[(1S)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]pyrrolidine.

Molecular Properties

Compound Name(2S)-2-[(1S)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]pyrrolidine
PubChem CID122456694
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name(2S)-2-[(1S)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]pyrrolidine
SMILESc1ccc2c(c1)CCCO[C@@H]2[C@@H]1CCCN1
InChIInChI=1S/C14H19NO/c1-2-7-12-11(5-1)6-4-10-16-14(12)13-8-3-9-15-13/h1-2,5,7,13-15H,3-4,6,8-10H2/t13-,14-/m0/s1
InChIKeyAPXJHCOUVNNZGL-KBPBESRZSA-N
XLogP2.44
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,4-dihydro-1H-isochromen-1-yl)azetidine;sulfane
CID 145138544
(2S)-2-(9-methyl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)pyrrolidine
CID 175052060
2-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine
CID 13350945
2-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine
CID 122456666
(2R)-2-[(1R)-6-fluoro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine
CID 122456753
(2R)-2-[(1R)-2,3-dihydro-1H-inden-1-yl]pyrrolidine
CID 125041313
2-[(4R)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]pyrrolidine
CID 53238282
2-(1,2,3,4-tetrahydronaphthalen-1-yl)azepane
CID 55111676
(1S)-1-[(2R)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromene-8-carbonitrile
CID 122456499
(1R)-1-pyrrolidin-2-yl-3,4-dihydro-1H-isochromene-8-carbonitrile
CID 122456582
(2S,7S)-14-methoxy-3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene
CID 3068861
(4aS,7aS)-6-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678936

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]pyrrolidine?
The IUPAC name of (2S)-2-[(1S)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]pyrrolidine (CID 122456694) is (2S)-2-[(1S)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]pyrrolidine.
What is the SMILES notation for (2S)-2-[(1S)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]pyrrolidine?
The canonical SMILES for (2S)-2-[(1S)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]pyrrolidine is c1ccc2c(c1)CCCO[C@@H]2[C@@H]1CCCN1.
What is the InChIKey of (2S)-2-[(1S)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]pyrrolidine?
The InChIKey is APXJHCOUVNNZGL-KBPBESRZSA-N. The full InChI is InChI=1S/C14H19NO/c1-2-7-12-11(5-1)6-4-10-16-14(12)13-8-3-9-15-13/h1-2,5,7,13-15H,3-4,6,8-10H2/t13-,14-/m0/s1.
What are the key properties of (2S)-2-[(1S)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]pyrrolidine?
(2S)-2-[(1S)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]pyrrolidine has a molecular weight of 217.31 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]pyrrolidine is sourced from PubChem (CID 122456694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).