methyl (2S,4R)-1-chloro-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate

C16H22ClNO4 — CID 59906964

IUPACmethyl (2S,4R)-1-chloro-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OCCCOCc2ccccc2)CN1Cl
InChIInChI=1S/C16H22ClNO4/c1-20-16(19)15-10-14(11-18(15)17)22-9-5-8-21-12-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12H2,1H3/t14-,15+/m1/s1
InChIKeyAIIQDJMNADIWGY-CABCVRRESA-N
MW327.81 g/mol
LogP2.38
Rot. Bonds8

About methyl (2S,4R)-1-chloro-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate

methyl (2S,4R)-1-chloro-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate (PubChem CID 59906964) has the molecular formula C16H22ClNO4 and a molecular weight of 327.81 g/mol. Its IUPAC name is methyl (2S,4R)-1-chloro-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-chloro-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate
PubChem CID59906964
Molecular FormulaC16H22ClNO4
Molecular Weight327.81 g/mol
Exact Mass327.12
IUPAC Namemethyl (2S,4R)-1-chloro-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OCCCOCc2ccccc2)CN1Cl
InChIInChI=1S/C16H22ClNO4/c1-20-16(19)15-10-14(11-18(15)17)22-9-5-8-21-12-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12H2,1H3/t14-,15+/m1/s1
InChIKeyAIIQDJMNADIWGY-CABCVRRESA-N
XLogP2.38
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-chloro-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-chloro-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate (CID 59906964) is methyl (2S,4R)-1-chloro-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-chloro-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-chloro-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](OCCCOCc2ccccc2)CN1Cl.
What is the InChIKey of methyl (2S,4R)-1-chloro-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate?
The InChIKey is AIIQDJMNADIWGY-CABCVRRESA-N. The full InChI is InChI=1S/C16H22ClNO4/c1-20-16(19)15-10-14(11-18(15)17)22-9-5-8-21-12-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12H2,1H3/t14-,15+/m1/s1.
What are the key properties of methyl (2S,4R)-1-chloro-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate?
methyl (2S,4R)-1-chloro-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate has a molecular weight of 327.81 g/mol, XLogP of 2.38, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-chloro-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate is sourced from PubChem (CID 59906964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).