tert-butyl (2R,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate;hydrochloride

C10H21ClN2O3 — CID 45072437

IUPACtert-butyl (2R,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1C[C@H](N)C[C@@H]1CO.Cl
InChIInChI=1S/C10H20N2O3.ClH/c1-10(2,3)15-9(14)12-5-7(11)4-8(12)6-13;/h7-8,13H,4-6,11H2,1-3H3;1H/t7-,8-;/m1./s1
InChIKeyCBLODQXSQDSMHU-SCLLHFNJSA-N
MW252.74 g/mol
LogP0.74
Rot. Bonds1

About tert-butyl (2R,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate;hydrochloride

tert-butyl (2R,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate;hydrochloride (PubChem CID 45072437) has the molecular formula C10H21ClN2O3 and a molecular weight of 252.74 g/mol. Its IUPAC name is tert-butyl (2R,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl (2R,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate;hydrochloride
PubChem CID45072437
Molecular FormulaC10H21ClN2O3
Molecular Weight252.74 g/mol
Exact Mass252.12
IUPAC Nametert-butyl (2R,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1C[C@H](N)C[C@@H]1CO.Cl
InChIInChI=1S/C10H20N2O3.ClH/c1-10(2,3)15-9(14)12-5-7(11)4-8(12)6-13;/h7-8,13H,4-6,11H2,1-3H3;1H/t7-,8-;/m1./s1
InChIKeyCBLODQXSQDSMHU-SCLLHFNJSA-N
XLogP0.74
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate;hydrochloride?
The IUPAC name of tert-butyl (2R,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate;hydrochloride (CID 45072437) is tert-butyl (2R,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl (2R,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl (2R,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate;hydrochloride is CC(C)(C)OC(=O)N1C[C@H](N)C[C@@H]1CO.Cl.
What is the InChIKey of tert-butyl (2R,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate;hydrochloride?
The InChIKey is CBLODQXSQDSMHU-SCLLHFNJSA-N. The full InChI is InChI=1S/C10H20N2O3.ClH/c1-10(2,3)15-9(14)12-5-7(11)4-8(12)6-13;/h7-8,13H,4-6,11H2,1-3H3;1H/t7-,8-;/m1./s1.
What are the key properties of tert-butyl (2R,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate;hydrochloride?
tert-butyl (2R,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate;hydrochloride has a molecular weight of 252.74 g/mol, XLogP of 0.74, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate;hydrochloride is sourced from PubChem (CID 45072437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).