(2S)-1-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

C14H15F2N5O3 — CID 119910715

IUPAC(2S)-1-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1Cc1nnnn1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C14H15F2N5O3/c15-14(16)24-10-5-3-9(4-6-10)21-12(17-18-19-21)8-20-7-1-2-11(20)13(22)23/h3-6,11,14H,1-2,7-8H2,(H,22,23)/t11-/m0/s1
InChIKeyJVXFPNBZWOPHSU-NSHDSACASA-N
MW339.30 g/mol
LogP1.31
Rot. Bonds6

About (2S)-1-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 119910715) has the molecular formula C14H15F2N5O3 and a molecular weight of 339.30 g/mol. Its IUPAC name is (2S)-1-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID119910715
Molecular FormulaC14H15F2N5O3
Molecular Weight339.30 g/mol
Exact Mass339.11
IUPAC Name(2S)-1-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1Cc1nnnn1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C14H15F2N5O3/c15-14(16)24-10-5-3-9(4-6-10)21-12(17-18-19-21)8-20-7-1-2-11(20)13(22)23/h3-6,11,14H,1-2,7-8H2,(H,22,23)/t11-/m0/s1
InChIKeyJVXFPNBZWOPHSU-NSHDSACASA-N
XLogP1.31
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[4-(difluoromethoxy)phenyl]acetyl]pyrrolidine-2-carboxylic acid
CID 43170890
1-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120870103
1-[(2R)-2-[(2S)-1-[(1-phenyltetrazol-5-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95343995
5,6-dichloro-2-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methyl]isoindole-1,3-dione
CID 55989826
(2S)-1-[5-(difluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxylic acid
CID 120964902
(2S)-1-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122038883
1-[2-[4-(difluoromethoxy)phenyl]acetyl]piperidine-2-carboxylic acid
CID 119176054
(2R)-1-[[3-bromo-4-(difluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122038447
1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122036441
1-[4-(difluoromethoxy)phenyl]-5-ethyltriazole-4-carboxylic acid
CID 43328693
(2S,3aR,7aS)-1-[(1-phenyltetrazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125144052
5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-[4-(difluoromethoxy)phenyl]tetrazole
CID 60558977

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (CID 119910715) is (2S)-1-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1Cc1nnnn1-c1ccc(OC(F)F)cc1.
What is the InChIKey of (2S)-1-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JVXFPNBZWOPHSU-NSHDSACASA-N. The full InChI is InChI=1S/C14H15F2N5O3/c15-14(16)24-10-5-3-9(4-6-10)21-12(17-18-19-21)8-20-7-1-2-11(20)13(22)23/h3-6,11,14H,1-2,7-8H2,(H,22,23)/t11-/m0/s1.
What are the key properties of (2S)-1-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 339.30 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119910715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).