(3S,4S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C17H19F3N2O5 — CID 122000437

IUPAC(3S,4S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)NCc2ccc3c(c2)OCCCO3)C[C@H]1C(F)(F)F
InChIInChI=1S/C17H19F3N2O5/c18-17(19,20)12-9-22(8-11(12)15(23)24)16(25)21-7-10-2-3-13-14(6-10)27-5-1-4-26-13/h2-3,6,11-12H,1,4-5,7-9H2,(H,21,25)(H,23,24)/t11-,12-/m1/s1
InChIKeyDQUBVRMDBDQKDY-VXGBXAGGSA-N
MW388.34 g/mol
LogP2.25
Rot. Bonds3

About (3S,4S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122000437) has the molecular formula C17H19F3N2O5 and a molecular weight of 388.34 g/mol. Its IUPAC name is (3S,4S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122000437
Molecular FormulaC17H19F3N2O5
Molecular Weight388.34 g/mol
Exact Mass388.12
IUPAC Name(3S,4S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)NCc2ccc3c(c2)OCCCO3)C[C@H]1C(F)(F)F
InChIInChI=1S/C17H19F3N2O5/c18-17(19,20)12-9-22(8-11(12)15(23)24)16(25)21-7-10-2-3-13-14(6-10)27-5-1-4-26-13/h2-3,6,11-12H,1,4-5,7-9H2,(H,21,25)(H,23,24)/t11-,12-/m1/s1
InChIKeyDQUBVRMDBDQKDY-VXGBXAGGSA-N
XLogP2.25
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.34
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-[(4-carboxyphenyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122019898
(3S,4S)-1-[[4-(methylsulfanylmethyl)phenyl]methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122014110
3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylurea
CID 66502369
(3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950427
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-hydroxyacetamide
CID 115139805
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylpyrrolidine-3-carboxylic acid
CID 65063414
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 122000432
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(ethylamino)acetamide
CID 115157869
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoylamino)propanoic acid
CID 122000428
N-(1,3-benzodioxol-5-ylmethyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 84529504
(3S,4S)-1-(2-benzylsulfinylethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122002692
4-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-1-carboxamide
CID 27537986

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122000437) is (3S,4S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)NCc2ccc3c(c2)OCCCO3)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is DQUBVRMDBDQKDY-VXGBXAGGSA-N. The full InChI is InChI=1S/C17H19F3N2O5/c18-17(19,20)12-9-22(8-11(12)15(23)24)16(25)21-7-10-2-3-13-14(6-10)27-5-1-4-26-13/h2-3,6,11-12H,1,4-5,7-9H2,(H,21,25)(H,23,24)/t11-,12-/m1/s1.
What are the key properties of (3S,4S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 388.34 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122000437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).