tert-butyl (4S)-2-[1-[(4S)-4-acetyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopropyl]-4,5-dihydro-1,3-oxazole-4-carboxylate

C16H22N2O5 — CID 155930861

IUPACtert-butyl (4S)-2-[1-[(4S)-4-acetyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopropyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCC(=O)[C@@H]1COC(C2(C3=N[C@H](C(=O)OC(C)(C)C)CO3)CC2)=N1
InChIInChI=1S/C16H22N2O5/c1-9(19)10-7-21-13(17-10)16(5-6-16)14-18-11(8-22-14)12(20)23-15(2,3)4/h10-11H,5-8H2,1-4H3/t10-,11-/m0/s1
InChIKeyDPCNRRQJLMQEPZ-QWRGUYRKSA-N
MW322.36 g/mol
LogP1.29
Rot. Bonds4

About tert-butyl (4S)-2-[1-[(4S)-4-acetyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopropyl]-4,5-dihydro-1,3-oxazole-4-carboxylate

tert-butyl (4S)-2-[1-[(4S)-4-acetyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopropyl]-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 155930861) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is tert-butyl (4S)-2-[1-[(4S)-4-acetyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopropyl]-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-2-[1-[(4S)-4-acetyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopropyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID155930861
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Nametert-butyl (4S)-2-[1-[(4S)-4-acetyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopropyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCC(=O)[C@@H]1COC(C2(C3=N[C@H](C(=O)OC(C)(C)C)CO3)CC2)=N1
InChIInChI=1S/C16H22N2O5/c1-9(19)10-7-21-13(17-10)16(5-6-16)14-18-11(8-22-14)12(20)23-15(2,3)4/h10-11H,5-8H2,1-4H3/t10-,11-/m0/s1
InChIKeyDPCNRRQJLMQEPZ-QWRGUYRKSA-N
XLogP1.29
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2-[1-[(4S)-4-acetyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopropyl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of tert-butyl (4S)-2-[1-[(4S)-4-acetyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopropyl]-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 155930861) is tert-butyl (4S)-2-[1-[(4S)-4-acetyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopropyl]-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for tert-butyl (4S)-2-[1-[(4S)-4-acetyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopropyl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for tert-butyl (4S)-2-[1-[(4S)-4-acetyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopropyl]-4,5-dihydro-1,3-oxazole-4-carboxylate is CC(=O)[C@@H]1COC(C2(C3=N[C@H](C(=O)OC(C)(C)C)CO3)CC2)=N1.
What is the InChIKey of tert-butyl (4S)-2-[1-[(4S)-4-acetyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopropyl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is DPCNRRQJLMQEPZ-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-9(19)10-7-21-13(17-10)16(5-6-16)14-18-11(8-22-14)12(20)23-15(2,3)4/h10-11H,5-8H2,1-4H3/t10-,11-/m0/s1.
What are the key properties of tert-butyl (4S)-2-[1-[(4S)-4-acetyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopropyl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
tert-butyl (4S)-2-[1-[(4S)-4-acetyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopropyl]-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 322.36 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-2-[1-[(4S)-4-acetyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopropyl]-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 155930861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).