tert-butyl 3-[[(1S,2S)-2-methoxycarbonylcyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

C16H26N2O4 — CID 163252201

IUPACtert-butyl 3-[[(1S,2S)-2-methoxycarbonylcyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]1CN1CC2CC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C16H26N2O4/c1-16(2,3)22-15(20)18-11-6-12(18)9-17(8-11)7-10-5-13(10)14(19)21-4/h10-13H,5-9H2,1-4H3/t10-,11?,12?,13+/m1/s1
InChIKeyXZIPXBTYZBTLEP-XVSSEFHLSA-N
MW310.39 g/mol
LogP1.49
Rot. Bonds3

About tert-butyl 3-[[(1S,2S)-2-methoxycarbonylcyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

tert-butyl 3-[[(1S,2S)-2-methoxycarbonylcyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 163252201) has the molecular formula C16H26N2O4 and a molecular weight of 310.39 g/mol. Its IUPAC name is tert-butyl 3-[[(1S,2S)-2-methoxycarbonylcyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(1S,2S)-2-methoxycarbonylcyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
PubChem CID163252201
Molecular FormulaC16H26N2O4
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC Nametert-butyl 3-[[(1S,2S)-2-methoxycarbonylcyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]1CN1CC2CC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C16H26N2O4/c1-16(2,3)22-15(20)18-11-6-12(18)9-17(8-11)7-10-5-13(10)14(19)21-4/h10-13H,5-9H2,1-4H3/t10-,11?,12?,13+/m1/s1
InChIKeyXZIPXBTYZBTLEP-XVSSEFHLSA-N
XLogP1.49
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[[(1S,2S)-2-methoxycarbonylcyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(2-methoxyethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 169121568
tert-butyl 3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 126759795
tert-butyl 3-(3-amino-3-oxopropyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 172509668
tert-butyl 3-(2-methylsulfanyloxyethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 166152295
1-O-tert-butyl 3-O-methyl (3S,4R)-4-aminopyrrolidine-1,3-dicarboxylate
CID 58582417
tert-butyl 3-propanoyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 69445076
1-O-tert-butyl 2-O,4-O-dimethyl (2S)-5-hydroxypyrrolidine-1,2,4-tricarboxylate
CID 11162473
tert-butyl 3-[[(1S,2S)-2-[2-(2,4-dimethoxy-3-pyridinyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]oxycarbonylcyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 167374714
2-O-tert-butyl 4-O-methyl (1S,4S,5R)-2-azabicyclo[3.1.0]hexane-2,4-dicarboxylate
CID 129465524
tert-butyl 3-[[(1R,2R)-2-[[2-(2,4-dimethoxy-3-pyridinyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]carbamoyl]cyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 167374788
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648
tert-butyl (5S)-3-hydroxy-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 176763808

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(1S,2S)-2-methoxycarbonylcyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The IUPAC name of tert-butyl 3-[[(1S,2S)-2-methoxycarbonylcyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 163252201) is tert-butyl 3-[[(1S,2S)-2-methoxycarbonylcyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(1S,2S)-2-methoxycarbonylcyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The canonical SMILES for tert-butyl 3-[[(1S,2S)-2-methoxycarbonylcyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is COC(=O)[C@H]1C[C@@H]1CN1CC2CC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[[(1S,2S)-2-methoxycarbonylcyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The InChIKey is XZIPXBTYZBTLEP-XVSSEFHLSA-N. The full InChI is InChI=1S/C16H26N2O4/c1-16(2,3)22-15(20)18-11-6-12(18)9-17(8-11)7-10-5-13(10)14(19)21-4/h10-13H,5-9H2,1-4H3/t10-,11?,12?,13+/m1/s1.
What are the key properties of tert-butyl 3-[[(1S,2S)-2-methoxycarbonylcyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
tert-butyl 3-[[(1S,2S)-2-methoxycarbonylcyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 310.39 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(1S,2S)-2-methoxycarbonylcyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 163252201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).