(2S)-1-(3,5,10,12-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-6-yl)pyrrolidine-2-carboxylic acid

C16H17N5O2 — CID 139643292

IUPAC(2S)-1-(3,5,10,12-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-6-yl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1c1ncnc2c1CCNc1ncccc1-2
InChIInChI=1S/C16H17N5O2/c22-16(23)12-4-2-8-21(12)15-11-5-7-18-14-10(3-1-6-17-14)13(11)19-9-20-15/h1,3,6,9,12H,2,4-5,7-8H2,(H,17,18)(H,22,23)/t12-/m0/s1
InChIKeyWGZTWQMFHOJQDY-LBPRGKRZSA-N
MW311.34 g/mol
LogP1.56
Rot. Bonds2

About (2S)-1-(3,5,10,12-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-6-yl)pyrrolidine-2-carboxylic acid

(2S)-1-(3,5,10,12-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-6-yl)pyrrolidine-2-carboxylic acid (PubChem CID 139643292) has the molecular formula C16H17N5O2 and a molecular weight of 311.34 g/mol. Its IUPAC name is (2S)-1-(3,5,10,12-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-6-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(3,5,10,12-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-6-yl)pyrrolidine-2-carboxylic acid
PubChem CID139643292
Molecular FormulaC16H17N5O2
Molecular Weight311.34 g/mol
Exact Mass311.14
IUPAC Name(2S)-1-(3,5,10,12-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-6-yl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1c1ncnc2c1CCNc1ncccc1-2
InChIInChI=1S/C16H17N5O2/c22-16(23)12-4-2-8-21(12)15-11-5-7-18-14-10(3-1-6-17-14)13(11)19-9-20-15/h1,3,6,9,12H,2,4-5,7-8H2,(H,17,18)(H,22,23)/t12-/m0/s1
InChIKeyWGZTWQMFHOJQDY-LBPRGKRZSA-N
XLogP1.56
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-1-(3,5,10,12-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-6-yl)pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

2-(3,5,10,12-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-6-ylamino)acetic acid
CID 139643281
1-(3-hydroxy-2-pyridinyl)piperidine-2-carboxylic acid
CID 71649558
4-(2-carboxypyrrolidin-1-yl)quinazoline-7-carboxylic acid;hydrochloride
CID 20982587
(2S)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid
CID 28873916
1-(1-pyridin-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 84818549
1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 84818658
(2S)-1-(3-phenyl-2-pyridinyl)pyrrolidine-2-carboxamide
CID 58067491
(2S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 6546523
(2R)-1-(1,5-naphthyridin-4-yl)pyrrolidine-2-carboxylic acid
CID 122051669
(2R)-1-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 122051882
(2R)-1-(2-methylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 94586856
1-(3-carbamoylpyrazin-2-yl)pyrrolidine-2-carboxylic acid
CID 62684493

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,5,10,12-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-6-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(3,5,10,12-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-6-yl)pyrrolidine-2-carboxylic acid (CID 139643292) is (2S)-1-(3,5,10,12-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-6-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(3,5,10,12-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-6-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(3,5,10,12-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-6-yl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1c1ncnc2c1CCNc1ncccc1-2.
What is the InChIKey of (2S)-1-(3,5,10,12-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-6-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is WGZTWQMFHOJQDY-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17N5O2/c22-16(23)12-4-2-8-21(12)15-11-5-7-18-14-10(3-1-6-17-14)13(11)19-9-20-15/h1,3,6,9,12H,2,4-5,7-8H2,(H,17,18)(H,22,23)/t12-/m0/s1.
What are the key properties of (2S)-1-(3,5,10,12-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-6-yl)pyrrolidine-2-carboxylic acid?
(2S)-1-(3,5,10,12-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-6-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 311.34 g/mol, XLogP of 1.56, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,5,10,12-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-6-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 139643292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).