(2S,4R)-1-methyl-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid

C16H23NO4 — CID 59906891

IUPAC(2S,4R)-1-methyl-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid
SMILESCN1C[C@H](OCCCOCc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C16H23NO4/c1-17-11-14(10-15(17)16(18)19)21-9-5-8-20-12-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12H2,1H3,(H,18,19)/t14-,15+/m1/s1
InChIKeyAUDBGRPYYUEABA-CABCVRRESA-N
MW293.36 g/mol
LogP1.77
Rot. Bonds8

About (2S,4R)-1-methyl-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid

(2S,4R)-1-methyl-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid (PubChem CID 59906891) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (2S,4R)-1-methyl-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-methyl-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid
PubChem CID59906891
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(2S,4R)-1-methyl-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid
SMILESCN1C[C@H](OCCCOCc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C16H23NO4/c1-17-11-14(10-15(17)16(18)19)21-9-5-8-20-12-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12H2,1H3,(H,18,19)/t14-,15+/m1/s1
InChIKeyAUDBGRPYYUEABA-CABCVRRESA-N
XLogP1.77
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Benzyloxycarbonyl-L-proline
CID 101987
1-benzyl hydrogen (R)-pyrrolidine-1,2-dicarboxylate
CID 111208
N-(Carbobenzyloxy)-DL-proline
CID 232388
1-(Phenylmethyl) (2S,4R)-4-hydroxy-1,2-pyrrolidinedicarboxylate
CID 391517
2-Benzyl 1-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
CID 8027482
(S)-1-Benzyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 688168
N-Carbobenzyloxy-4-keto-L-proline
CID 11076282
1-(2-{[(Benzyloxy)carbonyl]amino}propanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 3236545
(R)-1-((Benzyloxy)carbonyl)-2-methylpyrrolidine-2-carboxylic acid
CID 66750957
benzyl N-[(benzyloxy)carbonyl]glycylalanyl-4-hydroxyprolinate
CID 3238744
Z-O-tert-butyl-L-trans-4-hydroxyproline
CID 2802356
Boc-Hyp(Bzl)-OH
CID 11860409

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-methyl-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-methyl-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid (CID 59906891) is (2S,4R)-1-methyl-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-methyl-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-methyl-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid is CN1C[C@H](OCCCOCc2ccccc2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-1-methyl-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid?
The InChIKey is AUDBGRPYYUEABA-CABCVRRESA-N. The full InChI is InChI=1S/C16H23NO4/c1-17-11-14(10-15(17)16(18)19)21-9-5-8-20-12-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12H2,1H3,(H,18,19)/t14-,15+/m1/s1.
What are the key properties of (2S,4R)-1-methyl-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid?
(2S,4R)-1-methyl-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid has a molecular weight of 293.36 g/mol, XLogP of 1.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-methyl-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 59906891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).