N-[[(2R,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-2-cyclopropyl-5-methyl-1,3-oxazole-4-carboxamide

C21H29N5O3 — CID 164634795

IUPACN-[[(2R,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-2-cyclopropyl-5-methyl-1,3-oxazole-4-carboxamide
SMILESCc1oc(C2CC2)nc1C(=O)NC[C@@H]1CC(=O)N(C(C)(C)C)[C@H]1c1cnn(C)c1
InChIInChI=1S/C21H29N5O3/c1-12-17(24-20(29-12)13-6-7-13)19(28)22-9-14-8-16(27)26(21(2,3)4)18(14)15-10-23-25(5)11-15/h10-11,13-14,18H,6-9H2,1-5H3,(H,22,28)/t14-,18+/m0/s1
InChIKeyZDVAWTBQOUCKEF-KBXCAEBGSA-N
MW399.50 g/mol
LogP2.71
Rot. Bonds5

About N-[[(2R,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-2-cyclopropyl-5-methyl-1,3-oxazole-4-carboxamide

N-[[(2R,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-2-cyclopropyl-5-methyl-1,3-oxazole-4-carboxamide (PubChem CID 164634795) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is N-[[(2R,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-2-cyclopropyl-5-methyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(2R,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-2-cyclopropyl-5-methyl-1,3-oxazole-4-carboxamide
PubChem CID164634795
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC NameN-[[(2R,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-2-cyclopropyl-5-methyl-1,3-oxazole-4-carboxamide
SMILESCc1oc(C2CC2)nc1C(=O)NC[C@@H]1CC(=O)N(C(C)(C)C)[C@H]1c1cnn(C)c1
InChIInChI=1S/C21H29N5O3/c1-12-17(24-20(29-12)13-6-7-13)19(28)22-9-14-8-16(27)26(21(2,3)4)18(14)15-10-23-25(5)11-15/h10-11,13-14,18H,6-9H2,1-5H3,(H,22,28)/t14-,18+/m0/s1
InChIKeyZDVAWTBQOUCKEF-KBXCAEBGSA-N
XLogP2.71
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-2-cyclopropyl-5-methyl-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[[(2R,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-2-cyclopropyl-5-methyl-1,3-oxazole-4-carboxamide (CID 164634795) is N-[[(2R,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-2-cyclopropyl-5-methyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[[(2R,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-2-cyclopropyl-5-methyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[[(2R,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-2-cyclopropyl-5-methyl-1,3-oxazole-4-carboxamide is Cc1oc(C2CC2)nc1C(=O)NC[C@@H]1CC(=O)N(C(C)(C)C)[C@H]1c1cnn(C)c1.
What is the InChIKey of N-[[(2R,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-2-cyclopropyl-5-methyl-1,3-oxazole-4-carboxamide?
The InChIKey is ZDVAWTBQOUCKEF-KBXCAEBGSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-12-17(24-20(29-12)13-6-7-13)19(28)22-9-14-8-16(27)26(21(2,3)4)18(14)15-10-23-25(5)11-15/h10-11,13-14,18H,6-9H2,1-5H3,(H,22,28)/t14-,18+/m0/s1.
What are the key properties of N-[[(2R,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-2-cyclopropyl-5-methyl-1,3-oxazole-4-carboxamide?
N-[[(2R,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-2-cyclopropyl-5-methyl-1,3-oxazole-4-carboxamide has a molecular weight of 399.50 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-2-cyclopropyl-5-methyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 164634795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).