(2R,5S)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(1-methylpyrazol-4-yl)pyrrolidine-2-carboxylic acid

C15H24N4O4 — CID 125452417

IUPAC(2R,5S)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(1-methylpyrazol-4-yl)pyrrolidine-2-carboxylic acid
SMILESCn1cc(N2[C@H](CNC(=O)OC(C)(C)C)CC[C@@H]2C(=O)O)cn1
InChIInChI=1S/C15H24N4O4/c1-15(2,3)23-14(22)16-7-10-5-6-12(13(20)21)19(10)11-8-17-18(4)9-11/h8-10,12H,5-7H2,1-4H3,(H,16,22)(H,20,21)/t10-,12+/m0/s1
InChIKeyHMTNQXNCUYCRJP-CMPLNLGQSA-N
MW324.38 g/mol
LogP1.37
Rot. Bonds4

About (2R,5S)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(1-methylpyrazol-4-yl)pyrrolidine-2-carboxylic acid

(2R,5S)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(1-methylpyrazol-4-yl)pyrrolidine-2-carboxylic acid (PubChem CID 125452417) has the molecular formula C15H24N4O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is (2R,5S)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(1-methylpyrazol-4-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(1-methylpyrazol-4-yl)pyrrolidine-2-carboxylic acid
PubChem CID125452417
Molecular FormulaC15H24N4O4
Molecular Weight324.38 g/mol
Exact Mass324.18
IUPAC Name(2R,5S)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(1-methylpyrazol-4-yl)pyrrolidine-2-carboxylic acid
SMILESCn1cc(N2[C@H](CNC(=O)OC(C)(C)C)CC[C@@H]2C(=O)O)cn1
InChIInChI=1S/C15H24N4O4/c1-15(2,3)23-14(22)16-7-10-5-6-12(13(20)21)19(10)11-8-17-18(4)9-11/h8-10,12H,5-7H2,1-4H3,(H,16,22)(H,20,21)/t10-,12+/m0/s1
InChIKeyHMTNQXNCUYCRJP-CMPLNLGQSA-N
XLogP1.37
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,5S)-5-(methylaminomethyl)-1-(1-methylpyrazol-4-yl)pyrrolidine-2-carboxylic acid
CID 125451972
tert-butyl N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamate
CID 71967740
tert-butyl N-[[(3S)-1-(4-amino-1-methylpyrazol-5-yl)pyrrolidin-3-yl]methyl]carbamate
CID 58464892
tert-butyl N-[(1-methylpiperidin-2-yl)methyl]carbamate
CID 62196160
N,N'-bis[[(2R)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-yl]methyl]oxamide
CID 166324317
tert-butyl N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]carbamate
CID 20801237
tert-butyl N-[[(2R)-1-[(1R)-1-(1,3-thiazol-2-yl)ethyl]pyrrolidin-2-yl]methyl]carbamate
CID 97175606
tert-butyl N-[[(2S)-1-[(1S)-1-(1,3-thiazol-2-yl)ethyl]pyrrolidin-2-yl]methyl]carbamate
CID 129460547
tert-butyl N-[[1-(5-methylpyrimidin-2-yl)pyrrolidin-2-yl]methyl]carbamate
CID 133403597
tert-butyl N-[(1-acetyl-5,6-dimethylpiperidin-2-yl)methyl]carbamate
CID 126829008
tert-butyl N-[(2S)-2-cyclopropyl-2-[(1-methylpyrazol-4-yl)methylamino]propyl]carbamate
CID 124509244
tert-butyl N-[[1-(1-phenylethyl)piperidin-2-yl]methyl]carbamate
CID 123993971

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(1-methylpyrazol-4-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,5S)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(1-methylpyrazol-4-yl)pyrrolidine-2-carboxylic acid (CID 125452417) is (2R,5S)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(1-methylpyrazol-4-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,5S)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(1-methylpyrazol-4-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,5S)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(1-methylpyrazol-4-yl)pyrrolidine-2-carboxylic acid is Cn1cc(N2[C@H](CNC(=O)OC(C)(C)C)CC[C@@H]2C(=O)O)cn1.
What is the InChIKey of (2R,5S)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(1-methylpyrazol-4-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is HMTNQXNCUYCRJP-CMPLNLGQSA-N. The full InChI is InChI=1S/C15H24N4O4/c1-15(2,3)23-14(22)16-7-10-5-6-12(13(20)21)19(10)11-8-17-18(4)9-11/h8-10,12H,5-7H2,1-4H3,(H,16,22)(H,20,21)/t10-,12+/m0/s1.
What are the key properties of (2R,5S)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(1-methylpyrazol-4-yl)pyrrolidine-2-carboxylic acid?
(2R,5S)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(1-methylpyrazol-4-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 324.38 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(1-methylpyrazol-4-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 125452417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).