(2S)-N-methylpyrrolidine-2-carboxamide;(2S,4R)-4-methylpyrrolidine-2-carboxylic acid;(2S)-pyrrolidine-2-carboxylic acid;5-[(2S)-pyrrolidin-2-yl]-2H-tetrazole

C22H41N9O5 — CID 161372919

IUPAC(2S)-N-methylpyrrolidine-2-carboxamide;(2S,4R)-4-methylpyrrolidine-2-carboxylic acid;(2S)-pyrrolidine-2-carboxylic acid;5-[(2S)-pyrrolidin-2-yl]-2H-tetrazole
SMILESC1CN[C@H](c2nn[nH]n2)C1.CNC(=O)[C@@H]1CCCN1.C[C@H]1CN[C@H](C(=O)O)C1.O=C(O)[C@@H]1CCCN1
InChIInChI=1S/C6H12N2O.C6H11NO2.C5H9N5.C5H9NO2/c1-7-6(9)5-3-2-4-8-5;1-4-2-5(6(8)9)7-3-4;1-2-4(6-3-1)5-7-9-10-8-5;7-5(8)4-2-1-3-6-4/h5,8H,2-4H2,1H3,(H,7,9);4-5,7H,2-3H2,1H3,(H,8,9);4,6H,1-3H2,(H,7,8,9,10);4,6H,1-3H2,(H,7,8)/t5-;4-,5+;2*4-/m0100/s1
InChIKeyVQRWHFDKVGEILS-VFKWOHAGSA-N
MW511.63 g/mol
LogP-1.00
Rot. Bonds4

About (2S)-N-methylpyrrolidine-2-carboxamide;(2S,4R)-4-methylpyrrolidine-2-carboxylic acid;(2S)-pyrrolidine-2-carboxylic acid;5-[(2S)-pyrrolidin-2-yl]-2H-tetrazole

(2S)-N-methylpyrrolidine-2-carboxamide;(2S,4R)-4-methylpyrrolidine-2-carboxylic acid;(2S)-pyrrolidine-2-carboxylic acid;5-[(2S)-pyrrolidin-2-yl]-2H-tetrazole (PubChem CID 161372919) has the molecular formula C22H41N9O5 and a molecular weight of 511.63 g/mol. Its IUPAC name is (2S)-N-methylpyrrolidine-2-carboxamide;(2S,4R)-4-methylpyrrolidine-2-carboxylic acid;(2S)-pyrrolidine-2-carboxylic acid;5-[(2S)-pyrrolidin-2-yl]-2H-tetrazole.

Molecular Properties

Compound Name(2S)-N-methylpyrrolidine-2-carboxamide;(2S,4R)-4-methylpyrrolidine-2-carboxylic acid;(2S)-pyrrolidine-2-carboxylic acid;5-[(2S)-pyrrolidin-2-yl]-2H-tetrazole
PubChem CID161372919
Molecular FormulaC22H41N9O5
Molecular Weight511.63 g/mol
Exact Mass511.32
IUPAC Name(2S)-N-methylpyrrolidine-2-carboxamide;(2S,4R)-4-methylpyrrolidine-2-carboxylic acid;(2S)-pyrrolidine-2-carboxylic acid;5-[(2S)-pyrrolidin-2-yl]-2H-tetrazole
SMILESC1CN[C@H](c2nn[nH]n2)C1.CNC(=O)[C@@H]1CCCN1.C[C@H]1CN[C@H](C(=O)O)C1.O=C(O)[C@@H]1CCCN1
InChIInChI=1S/C6H12N2O.C6H11NO2.C5H9N5.C5H9NO2/c1-7-6(9)5-3-2-4-8-5;1-4-2-5(6(8)9)7-3-4;1-2-4(6-3-1)5-7-9-10-8-5;7-5(8)4-2-1-3-6-4/h5,8H,2-4H2,1H3,(H,7,9);4-5,7H,2-3H2,1H3,(H,8,9);4,6H,1-3H2,(H,7,8,9,10);4,6H,1-3H2,(H,7,8)/t5-;4-,5+;2*4-/m0100/s1
InChIKeyVQRWHFDKVGEILS-VFKWOHAGSA-N
XLogP-1.00
TPSA206.28 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.63
LogP ≤ 5-1.00
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze (2S)-N-methylpyrrolidine-2-carboxamide;(2S,4R)-4-methylpyrrolidine-2-carboxylic acid;(2S)-pyrrolidine-2-carboxylic acid;5-[(2S)-pyrrolidin-2-yl]-2H-tetrazole with MolForge

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Related Compounds

cesium;hydride;5-[(2R)-pyrrolidin-2-yl]-2H-tetrazole
CID 173085630
sodium;hydride;5-pyrrolidin-2-yl-2H-tetrazole
CID 173085880
4-methylpyrrolidine-2-carboxylic acid;hydrochloride
CID 71952985
(2R,4R)-4-methyl-2-(2H-tetrazol-5-yl)piperidine
CID 70338968
(2S,5S)-1,4-diazocane-2,5-dicarboxylic acid
CID 71263287
hydrogen peroxide;(2S)-pyrrolidine-2-carboxylic acid
CID 158114560
pyrrolidine-2-carboxylic acid
CID 614
(213C)azolidine-2-carboxylic acid
CID 10290769
argon;(2S)-pyrrolidine-2-carboxylic acid
CID 160825816
methanethiol;pyrrolidine-2-carboxylic acid
CID 156719137
(2S)-pyrrolidine-2-carboxylic acid;urea
CID 11629677
bis((2S)-pyrrolidine-2-carboxylic acid);hydrate
CID 67110713

Frequently Asked Questions

What is the IUPAC name of (2S)-N-methylpyrrolidine-2-carboxamide;(2S,4R)-4-methylpyrrolidine-2-carboxylic acid;(2S)-pyrrolidine-2-carboxylic acid;5-[(2S)-pyrrolidin-2-yl]-2H-tetrazole?
The IUPAC name of (2S)-N-methylpyrrolidine-2-carboxamide;(2S,4R)-4-methylpyrrolidine-2-carboxylic acid;(2S)-pyrrolidine-2-carboxylic acid;5-[(2S)-pyrrolidin-2-yl]-2H-tetrazole (CID 161372919) is (2S)-N-methylpyrrolidine-2-carboxamide;(2S,4R)-4-methylpyrrolidine-2-carboxylic acid;(2S)-pyrrolidine-2-carboxylic acid;5-[(2S)-pyrrolidin-2-yl]-2H-tetrazole.
What is the SMILES notation for (2S)-N-methylpyrrolidine-2-carboxamide;(2S,4R)-4-methylpyrrolidine-2-carboxylic acid;(2S)-pyrrolidine-2-carboxylic acid;5-[(2S)-pyrrolidin-2-yl]-2H-tetrazole?
The canonical SMILES for (2S)-N-methylpyrrolidine-2-carboxamide;(2S,4R)-4-methylpyrrolidine-2-carboxylic acid;(2S)-pyrrolidine-2-carboxylic acid;5-[(2S)-pyrrolidin-2-yl]-2H-tetrazole is C1CN[C@H](c2nn[nH]n2)C1.CNC(=O)[C@@H]1CCCN1.C[C@H]1CN[C@H](C(=O)O)C1.O=C(O)[C@@H]1CCCN1.
What is the InChIKey of (2S)-N-methylpyrrolidine-2-carboxamide;(2S,4R)-4-methylpyrrolidine-2-carboxylic acid;(2S)-pyrrolidine-2-carboxylic acid;5-[(2S)-pyrrolidin-2-yl]-2H-tetrazole?
The InChIKey is VQRWHFDKVGEILS-VFKWOHAGSA-N. The full InChI is InChI=1S/C6H12N2O.C6H11NO2.C5H9N5.C5H9NO2/c1-7-6(9)5-3-2-4-8-5;1-4-2-5(6(8)9)7-3-4;1-2-4(6-3-1)5-7-9-10-8-5;7-5(8)4-2-1-3-6-4/h5,8H,2-4H2,1H3,(H,7,9);4-5,7H,2-3H2,1H3,(H,8,9);4,6H,1-3H2,(H,7,8,9,10);4,6H,1-3H2,(H,7,8)/t5-;4-,5+;2*4-/m0100/s1.
What are the key properties of (2S)-N-methylpyrrolidine-2-carboxamide;(2S,4R)-4-methylpyrrolidine-2-carboxylic acid;(2S)-pyrrolidine-2-carboxylic acid;5-[(2S)-pyrrolidin-2-yl]-2H-tetrazole?
(2S)-N-methylpyrrolidine-2-carboxamide;(2S,4R)-4-methylpyrrolidine-2-carboxylic acid;(2S)-pyrrolidine-2-carboxylic acid;5-[(2S)-pyrrolidin-2-yl]-2H-tetrazole has a molecular weight of 511.63 g/mol, XLogP of -1.00, 4 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methylpyrrolidine-2-carboxamide;(2S,4R)-4-methylpyrrolidine-2-carboxylic acid;(2S)-pyrrolidine-2-carboxylic acid;5-[(2S)-pyrrolidin-2-yl]-2H-tetrazole is sourced from PubChem (CID 161372919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).