methyl (2R,4S)-2-methyl-4-[4-(phenylmethoxycarbonylaminomethyl)phenoxy]pyrrolidine-1-carboxylate

C22H26N2O5 — CID 57135918

IUPACmethyl (2R,4S)-2-methyl-4-[4-(phenylmethoxycarbonylaminomethyl)phenoxy]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1C[C@@H](Oc2ccc(CNC(=O)OCc3ccccc3)cc2)C[C@H]1C
InChIInChI=1S/C22H26N2O5/c1-16-12-20(14-24(16)22(26)27-2)29-19-10-8-17(9-11-19)13-23-21(25)28-15-18-6-4-3-5-7-18/h3-11,16,20H,12-15H2,1-2H3,(H,23,25)/t16-,20+/m1/s1
InChIKeyPRKMWLHLBWOSAC-UZLBHIALSA-N
MW398.46 g/mol
LogP3.72
Rot. Bonds6

About methyl (2R,4S)-2-methyl-4-[4-(phenylmethoxycarbonylaminomethyl)phenoxy]pyrrolidine-1-carboxylate

methyl (2R,4S)-2-methyl-4-[4-(phenylmethoxycarbonylaminomethyl)phenoxy]pyrrolidine-1-carboxylate (PubChem CID 57135918) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is methyl (2R,4S)-2-methyl-4-[4-(phenylmethoxycarbonylaminomethyl)phenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S)-2-methyl-4-[4-(phenylmethoxycarbonylaminomethyl)phenoxy]pyrrolidine-1-carboxylate
PubChem CID57135918
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Namemethyl (2R,4S)-2-methyl-4-[4-(phenylmethoxycarbonylaminomethyl)phenoxy]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1C[C@@H](Oc2ccc(CNC(=O)OCc3ccccc3)cc2)C[C@H]1C
InChIInChI=1S/C22H26N2O5/c1-16-12-20(14-24(16)22(26)27-2)29-19-10-8-17(9-11-19)13-23-21(25)28-15-18-6-4-3-5-7-18/h3-11,16,20H,12-15H2,1-2H3,(H,23,25)/t16-,20+/m1/s1
InChIKeyPRKMWLHLBWOSAC-UZLBHIALSA-N
XLogP3.72
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-benzyl 2-O-methyl (2S,4S)-4-[4-(aminomethyl)phenoxy]pyrrolidine-1,2-dicarboxylate
CID 18654598
benzyl (2R,5S)-5-methoxy-2-methylpiperidine-1-carboxylate
CID 130369185
(2S,4R,5R)-2,5-dimethyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 178194460
(2R,4S)-1-N-[(4-methoxyphenyl)methyl]-2-N-methyl-4-phenoxypyrrolidine-1,2-dicarboxamide
CID 110196892
methyl (2R,4S)-2-methyl-4-pyridin-3-yloxypyrrolidine-1-carboxylate
CID 57169816
4-(phenylmethoxycarbonylaminomethyl)benzoic acid
CID 1479997
(4-fluorophenyl)methyl N-benzylcarbamate
CID 11334433
(4-propan-2-ylphenyl)methyl N-benzylcarbamate
CID 141057085
benzyl N-[(4-ethylphenyl)methyl]carbamate;carbon dioxide
CID 161469953
1-O-benzyl 4-O-methyl (2R)-2-methylpiperidine-1,4-dicarboxylate
CID 135393323
tert-butyl (3S)-3-[4-[2-(phenylmethoxycarbonylamino)ethyl]phenoxy]pyrrolidine-1-carboxylate
CID 70116681
2-O-benzyl 1-O-tert-butyl (2S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 91327713

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S)-2-methyl-4-[4-(phenylmethoxycarbonylaminomethyl)phenoxy]pyrrolidine-1-carboxylate?
The IUPAC name of methyl (2R,4S)-2-methyl-4-[4-(phenylmethoxycarbonylaminomethyl)phenoxy]pyrrolidine-1-carboxylate (CID 57135918) is methyl (2R,4S)-2-methyl-4-[4-(phenylmethoxycarbonylaminomethyl)phenoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (2R,4S)-2-methyl-4-[4-(phenylmethoxycarbonylaminomethyl)phenoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for methyl (2R,4S)-2-methyl-4-[4-(phenylmethoxycarbonylaminomethyl)phenoxy]pyrrolidine-1-carboxylate is COC(=O)N1C[C@@H](Oc2ccc(CNC(=O)OCc3ccccc3)cc2)C[C@H]1C.
What is the InChIKey of methyl (2R,4S)-2-methyl-4-[4-(phenylmethoxycarbonylaminomethyl)phenoxy]pyrrolidine-1-carboxylate?
The InChIKey is PRKMWLHLBWOSAC-UZLBHIALSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-16-12-20(14-24(16)22(26)27-2)29-19-10-8-17(9-11-19)13-23-21(25)28-15-18-6-4-3-5-7-18/h3-11,16,20H,12-15H2,1-2H3,(H,23,25)/t16-,20+/m1/s1.
What are the key properties of methyl (2R,4S)-2-methyl-4-[4-(phenylmethoxycarbonylaminomethyl)phenoxy]pyrrolidine-1-carboxylate?
methyl (2R,4S)-2-methyl-4-[4-(phenylmethoxycarbonylaminomethyl)phenoxy]pyrrolidine-1-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S)-2-methyl-4-[4-(phenylmethoxycarbonylaminomethyl)phenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 57135918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).