methyl (2S,4S)-4-(2-chloro-4-propan-2-ylphenoxy)pyrrolidine-2-carboxylate;hydrochloride

C15H21Cl2NO3 — CID 56831375

IUPACmethyl (2S,4S)-4-(2-chloro-4-propan-2-ylphenoxy)pyrrolidine-2-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1C[C@H](Oc2ccc(C(C)C)cc2Cl)CN1.Cl
InChIInChI=1S/C15H20ClNO3.ClH/c1-9(2)10-4-5-14(12(16)6-10)20-11-7-13(17-8-11)15(18)19-3;/h4-6,9,11,13,17H,7-8H2,1-3H3;1H/t11-,13-;/m0./s1
InChIKeyOQCNGVBZUTVHCQ-JZKFLRDJSA-N
MW334.24 g/mol
LogP3.17
Rot. Bonds4

About methyl (2S,4S)-4-(2-chloro-4-propan-2-ylphenoxy)pyrrolidine-2-carboxylate;hydrochloride

methyl (2S,4S)-4-(2-chloro-4-propan-2-ylphenoxy)pyrrolidine-2-carboxylate;hydrochloride (PubChem CID 56831375) has the molecular formula C15H21Cl2NO3 and a molecular weight of 334.24 g/mol. Its IUPAC name is methyl (2S,4S)-4-(2-chloro-4-propan-2-ylphenoxy)pyrrolidine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S,4S)-4-(2-chloro-4-propan-2-ylphenoxy)pyrrolidine-2-carboxylate;hydrochloride
PubChem CID56831375
Molecular FormulaC15H21Cl2NO3
Molecular Weight334.24 g/mol
Exact Mass333.09
IUPAC Namemethyl (2S,4S)-4-(2-chloro-4-propan-2-ylphenoxy)pyrrolidine-2-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1C[C@H](Oc2ccc(C(C)C)cc2Cl)CN1.Cl
InChIInChI=1S/C15H20ClNO3.ClH/c1-9(2)10-4-5-14(12(16)6-10)20-11-7-13(17-8-11)15(18)19-3;/h4-6,9,11,13,17H,7-8H2,1-3H3;1H/t11-,13-;/m0./s1
InChIKeyOQCNGVBZUTVHCQ-JZKFLRDJSA-N
XLogP3.17
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 53.17
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-chloro-4-propan-2-ylphenoxy)pyrrolidine-2-carboxylate;hydrochloride?
The IUPAC name of methyl (2S,4S)-4-(2-chloro-4-propan-2-ylphenoxy)pyrrolidine-2-carboxylate;hydrochloride (CID 56831375) is methyl (2S,4S)-4-(2-chloro-4-propan-2-ylphenoxy)pyrrolidine-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl (2S,4S)-4-(2-chloro-4-propan-2-ylphenoxy)pyrrolidine-2-carboxylate;hydrochloride?
The canonical SMILES for methyl (2S,4S)-4-(2-chloro-4-propan-2-ylphenoxy)pyrrolidine-2-carboxylate;hydrochloride is COC(=O)[C@@H]1C[C@H](Oc2ccc(C(C)C)cc2Cl)CN1.Cl.
What is the InChIKey of methyl (2S,4S)-4-(2-chloro-4-propan-2-ylphenoxy)pyrrolidine-2-carboxylate;hydrochloride?
The InChIKey is OQCNGVBZUTVHCQ-JZKFLRDJSA-N. The full InChI is InChI=1S/C15H20ClNO3.ClH/c1-9(2)10-4-5-14(12(16)6-10)20-11-7-13(17-8-11)15(18)19-3;/h4-6,9,11,13,17H,7-8H2,1-3H3;1H/t11-,13-;/m0./s1.
What are the key properties of methyl (2S,4S)-4-(2-chloro-4-propan-2-ylphenoxy)pyrrolidine-2-carboxylate;hydrochloride?
methyl (2S,4S)-4-(2-chloro-4-propan-2-ylphenoxy)pyrrolidine-2-carboxylate;hydrochloride has a molecular weight of 334.24 g/mol, XLogP of 3.17, 4 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-chloro-4-propan-2-ylphenoxy)pyrrolidine-2-carboxylate;hydrochloride is sourced from PubChem (CID 56831375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).