tert-butyl (1R,3S,4S)-3-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C16H26N2O6 — CID 90430709

IUPACtert-butyl (1R,3S,4S)-3-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)C(CO)NC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H26N2O6/c1-16(2,3)24-15(22)18-10-6-5-9(7-10)12(18)13(20)17-11(8-19)14(21)23-4/h9-12,19H,5-8H2,1-4H3,(H,17,20)/t9-,10+,11?,12-/m0/s1
InChIKeyNSQTZSPKKSRTOA-MBYGNEARSA-N
MW342.39 g/mol
LogP0.42
Rot. Bonds4

About tert-butyl (1R,3S,4S)-3-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,3S,4S)-3-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 90430709) has the molecular formula C16H26N2O6 and a molecular weight of 342.39 g/mol. Its IUPAC name is tert-butyl (1R,3S,4S)-3-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,4S)-3-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID90430709
Molecular FormulaC16H26N2O6
Molecular Weight342.39 g/mol
Exact Mass342.18
IUPAC Nametert-butyl (1R,3S,4S)-3-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)C(CO)NC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H26N2O6/c1-16(2,3)24-15(22)18-10-6-5-9(7-10)12(18)13(20)17-11(8-19)14(21)23-4/h9-12,19H,5-8H2,1-4H3,(H,17,20)/t9-,10+,11?,12-/m0/s1
InChIKeyNSQTZSPKKSRTOA-MBYGNEARSA-N
XLogP0.42
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,4S)-3-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3S,4S)-3-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 90430709) is tert-butyl (1R,3S,4S)-3-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S,4S)-3-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3S,4S)-3-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is COC(=O)C(CO)NC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1R,3S,4S)-3-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is NSQTZSPKKSRTOA-MBYGNEARSA-N. The full InChI is InChI=1S/C16H26N2O6/c1-16(2,3)24-15(22)18-10-6-5-9(7-10)12(18)13(20)17-11(8-19)14(21)23-4/h9-12,19H,5-8H2,1-4H3,(H,17,20)/t9-,10+,11?,12-/m0/s1.
What are the key properties of tert-butyl (1R,3S,4S)-3-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1R,3S,4S)-3-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 342.39 g/mol, XLogP of 0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S,4S)-3-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 90430709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).