tert-butyl (2S)-2-[[(1R)-2-methyl-1-(1,3-oxazol-2-yl)propyl]carbamoyl]pyrrolidine-1-carboxylate

C17H27N3O4 — CID 166441892

IUPACtert-butyl (2S)-2-[[(1R)-2-methyl-1-(1,3-oxazol-2-yl)propyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)c1ncco1
InChIInChI=1S/C17H27N3O4/c1-11(2)13(15-18-8-10-23-15)19-14(21)12-7-6-9-20(12)16(22)24-17(3,4)5/h8,10-13H,6-7,9H2,1-5H3,(H,19,21)/t12-,13+/m0/s1
InChIKeyDXGCEAYOANTCHY-QWHCGFSZSA-N
MW337.42 g/mol
LogP2.89
Rot. Bonds4

About tert-butyl (2S)-2-[[(1R)-2-methyl-1-(1,3-oxazol-2-yl)propyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[(1R)-2-methyl-1-(1,3-oxazol-2-yl)propyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 166441892) has the molecular formula C17H27N3O4 and a molecular weight of 337.42 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(1R)-2-methyl-1-(1,3-oxazol-2-yl)propyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(1R)-2-methyl-1-(1,3-oxazol-2-yl)propyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID166441892
Molecular FormulaC17H27N3O4
Molecular Weight337.42 g/mol
Exact Mass337.20
IUPAC Nametert-butyl (2S)-2-[[(1R)-2-methyl-1-(1,3-oxazol-2-yl)propyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)c1ncco1
InChIInChI=1S/C17H27N3O4/c1-11(2)13(15-18-8-10-23-15)19-14(21)12-7-6-9-20(12)16(22)24-17(3,4)5/h8,10-13H,6-7,9H2,1-5H3,(H,19,21)/t12-,13+/m0/s1
InChIKeyDXGCEAYOANTCHY-QWHCGFSZSA-N
XLogP2.89
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(1R)-2-methyl-1-(1,3-oxazol-2-yl)propyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[(1R)-2-methyl-1-(1,3-oxazol-2-yl)propyl]carbamoyl]pyrrolidine-1-carboxylate (CID 166441892) is tert-butyl (2S)-2-[[(1R)-2-methyl-1-(1,3-oxazol-2-yl)propyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[(1R)-2-methyl-1-(1,3-oxazol-2-yl)propyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[(1R)-2-methyl-1-(1,3-oxazol-2-yl)propyl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)c1ncco1.
What is the InChIKey of tert-butyl (2S)-2-[[(1R)-2-methyl-1-(1,3-oxazol-2-yl)propyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is DXGCEAYOANTCHY-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H27N3O4/c1-11(2)13(15-18-8-10-23-15)19-14(21)12-7-6-9-20(12)16(22)24-17(3,4)5/h8,10-13H,6-7,9H2,1-5H3,(H,19,21)/t12-,13+/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(1R)-2-methyl-1-(1,3-oxazol-2-yl)propyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[(1R)-2-methyl-1-(1,3-oxazol-2-yl)propyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 337.42 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(1R)-2-methyl-1-(1,3-oxazol-2-yl)propyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 166441892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).