methyl (2S,4S)-4-(2-tert-butylphenoxy)pyrrolidine-2-carboxylate;hydrochloride

C16H24ClNO3 — CID 56831459

IUPACmethyl (2S,4S)-4-(2-tert-butylphenoxy)pyrrolidine-2-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1C[C@H](Oc2ccccc2C(C)(C)C)CN1.Cl
InChIInChI=1S/C16H23NO3.ClH/c1-16(2,3)12-7-5-6-8-14(12)20-11-9-13(17-10-11)15(18)19-4;/h5-8,11,13,17H,9-10H2,1-4H3;1H/t11-,13-;/m0./s1
InChIKeyRFJBEJFVPDARBV-JZKFLRDJSA-N
MW313.82 g/mol
LogP2.69
Rot. Bonds3

About methyl (2S,4S)-4-(2-tert-butylphenoxy)pyrrolidine-2-carboxylate;hydrochloride

methyl (2S,4S)-4-(2-tert-butylphenoxy)pyrrolidine-2-carboxylate;hydrochloride (PubChem CID 56831459) has the molecular formula C16H24ClNO3 and a molecular weight of 313.82 g/mol. Its IUPAC name is methyl (2S,4S)-4-(2-tert-butylphenoxy)pyrrolidine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S,4S)-4-(2-tert-butylphenoxy)pyrrolidine-2-carboxylate;hydrochloride
PubChem CID56831459
Molecular FormulaC16H24ClNO3
Molecular Weight313.82 g/mol
Exact Mass313.14
IUPAC Namemethyl (2S,4S)-4-(2-tert-butylphenoxy)pyrrolidine-2-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1C[C@H](Oc2ccccc2C(C)(C)C)CN1.Cl
InChIInChI=1S/C16H23NO3.ClH/c1-16(2,3)12-7-5-6-8-14(12)20-11-9-13(17-10-11)15(18)19-4;/h5-8,11,13,17H,9-10H2,1-4H3;1H/t11-,13-;/m0./s1
InChIKeyRFJBEJFVPDARBV-JZKFLRDJSA-N
XLogP2.69
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.82
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-(2-tert-butylphenoxy)pyrrolidine-2-carboxylate;hydrochloride?
The IUPAC name of methyl (2S,4S)-4-(2-tert-butylphenoxy)pyrrolidine-2-carboxylate;hydrochloride (CID 56831459) is methyl (2S,4S)-4-(2-tert-butylphenoxy)pyrrolidine-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl (2S,4S)-4-(2-tert-butylphenoxy)pyrrolidine-2-carboxylate;hydrochloride?
The canonical SMILES for methyl (2S,4S)-4-(2-tert-butylphenoxy)pyrrolidine-2-carboxylate;hydrochloride is COC(=O)[C@@H]1C[C@H](Oc2ccccc2C(C)(C)C)CN1.Cl.
What is the InChIKey of methyl (2S,4S)-4-(2-tert-butylphenoxy)pyrrolidine-2-carboxylate;hydrochloride?
The InChIKey is RFJBEJFVPDARBV-JZKFLRDJSA-N. The full InChI is InChI=1S/C16H23NO3.ClH/c1-16(2,3)12-7-5-6-8-14(12)20-11-9-13(17-10-11)15(18)19-4;/h5-8,11,13,17H,9-10H2,1-4H3;1H/t11-,13-;/m0./s1.
What are the key properties of methyl (2S,4S)-4-(2-tert-butylphenoxy)pyrrolidine-2-carboxylate;hydrochloride?
methyl (2S,4S)-4-(2-tert-butylphenoxy)pyrrolidine-2-carboxylate;hydrochloride has a molecular weight of 313.82 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-(2-tert-butylphenoxy)pyrrolidine-2-carboxylate;hydrochloride is sourced from PubChem (CID 56831459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).