tert-butyl (2S,4R)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-(2-hydrazinylpyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;hydrazine;hydrate

C28H49BrN10O7 — CID 165028062

IUPACtert-butyl (2S,4R)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-(2-hydrazinylpyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;hydrazine;hydrate
SMILESC[C@H]1C[C@@H](Oc2cnc(Br)nc2)CN1C(=O)OC(C)(C)C.C[C@H]1C[C@@H](Oc2cnc(NN)nc2)CN1C(=O)OC(C)(C)C.NN.O
InChIInChI=1S/C14H20BrN3O3.C14H23N5O3.H4N2.H2O/c1-9-5-10(20-11-6-16-12(15)17-7-11)8-18(9)13(19)21-14(2,3)4;1-9-5-10(8-19(9)13(20)22-14(2,3)4)21-11-6-16-12(18-15)17-7-11;1-2;/h6-7,9-10H,5,8H2,1-4H3;6-7,9-10H,5,8,15H2,1-4H3,(H,16,17,18);1-2H2;1H2/t2*9-,10+;;/m00../s1
InChIKeySFMVMSZUODPBNL-DCIXTLBSSA-N
MW717.67 g/mol
LogP2.55
Rot. Bonds5

About tert-butyl (2S,4R)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-(2-hydrazinylpyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;hydrazine;hydrate

tert-butyl (2S,4R)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-(2-hydrazinylpyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;hydrazine;hydrate (PubChem CID 165028062) has the molecular formula C28H49BrN10O7 and a molecular weight of 717.67 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-(2-hydrazinylpyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;hydrazine;hydrate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-(2-hydrazinylpyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;hydrazine;hydrate
PubChem CID165028062
Molecular FormulaC28H49BrN10O7
Molecular Weight717.67 g/mol
Exact Mass716.30
IUPAC Nametert-butyl (2S,4R)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-(2-hydrazinylpyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;hydrazine;hydrate
SMILESC[C@H]1C[C@@H](Oc2cnc(Br)nc2)CN1C(=O)OC(C)(C)C.C[C@H]1C[C@@H](Oc2cnc(NN)nc2)CN1C(=O)OC(C)(C)C.NN.O
InChIInChI=1S/C14H20BrN3O3.C14H23N5O3.H4N2.H2O/c1-9-5-10(20-11-6-16-12(15)17-7-11)8-18(9)13(19)21-14(2,3)4;1-9-5-10(8-19(9)13(20)22-14(2,3)4)21-11-6-16-12(18-15)17-7-11;1-2;/h6-7,9-10H,5,8H2,1-4H3;6-7,9-10H,5,8,15H2,1-4H3,(H,16,17,18);1-2H2;1H2/t2*9-,10+;;/m00../s1
InChIKeySFMVMSZUODPBNL-DCIXTLBSSA-N
XLogP2.55
TPSA250.69 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.67
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-(2-hydrazinylpyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;hydrazine;hydrate?
The IUPAC name of tert-butyl (2S,4R)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-(2-hydrazinylpyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;hydrazine;hydrate (CID 165028062) is tert-butyl (2S,4R)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-(2-hydrazinylpyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;hydrazine;hydrate.
What is the SMILES notation for tert-butyl (2S,4R)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-(2-hydrazinylpyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;hydrazine;hydrate?
The canonical SMILES for tert-butyl (2S,4R)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-(2-hydrazinylpyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;hydrazine;hydrate is C[C@H]1C[C@@H](Oc2cnc(Br)nc2)CN1C(=O)OC(C)(C)C.C[C@H]1C[C@@H](Oc2cnc(NN)nc2)CN1C(=O)OC(C)(C)C.NN.O.
What is the InChIKey of tert-butyl (2S,4R)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-(2-hydrazinylpyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;hydrazine;hydrate?
The InChIKey is SFMVMSZUODPBNL-DCIXTLBSSA-N. The full InChI is InChI=1S/C14H20BrN3O3.C14H23N5O3.H4N2.H2O/c1-9-5-10(20-11-6-16-12(15)17-7-11)8-18(9)13(19)21-14(2,3)4;1-9-5-10(8-19(9)13(20)22-14(2,3)4)21-11-6-16-12(18-15)17-7-11;1-2;/h6-7,9-10H,5,8H2,1-4H3;6-7,9-10H,5,8,15H2,1-4H3,(H,16,17,18);1-2H2;1H2/t2*9-,10+;;/m00../s1.
What are the key properties of tert-butyl (2S,4R)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-(2-hydrazinylpyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;hydrazine;hydrate?
tert-butyl (2S,4R)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-(2-hydrazinylpyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;hydrazine;hydrate has a molecular weight of 717.67 g/mol, XLogP of 2.55, 5 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-(2-hydrazinylpyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;hydrazine;hydrate is sourced from PubChem (CID 165028062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).