2-O-methyl 1-O-prop-2-enyl (2S,4R)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylate

C22H30N2O6 — CID 170539644

IUPAC2-O-methyl 1-O-prop-2-enyl (2S,4R)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylate
SMILESC=CCOC(=O)N1C[C@H](N(Cc2ccccc2)C(=O)OC(C)(C)C)C[C@H]1C(=O)OC
InChIInChI=1S/C22H30N2O6/c1-6-12-29-20(26)24-15-17(13-18(24)19(25)28-5)23(21(27)30-22(2,3)4)14-16-10-8-7-9-11-16/h6-11,17-18H,1,12-15H2,2-5H3/t17-,18+/m1/s1
InChIKeyAIQIOVXJKCWZKV-MSOLQXFVSA-N
MW418.49 g/mol
LogP3.36
Rot. Bonds6

About 2-O-methyl 1-O-prop-2-enyl (2S,4R)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylate

2-O-methyl 1-O-prop-2-enyl (2S,4R)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylate (PubChem CID 170539644) has the molecular formula C22H30N2O6 and a molecular weight of 418.49 g/mol. Its IUPAC name is 2-O-methyl 1-O-prop-2-enyl (2S,4R)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-methyl 1-O-prop-2-enyl (2S,4R)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylate
PubChem CID170539644
Molecular FormulaC22H30N2O6
Molecular Weight418.49 g/mol
Exact Mass418.21
IUPAC Name2-O-methyl 1-O-prop-2-enyl (2S,4R)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylate
SMILESC=CCOC(=O)N1C[C@H](N(Cc2ccccc2)C(=O)OC(C)(C)C)C[C@H]1C(=O)OC
InChIInChI=1S/C22H30N2O6/c1-6-12-29-20(26)24-15-17(13-18(24)19(25)28-5)23(21(27)30-22(2,3)4)14-16-10-8-7-9-11-16/h6-11,17-18H,1,12-15H2,2-5H3/t17-,18+/m1/s1
InChIKeyAIQIOVXJKCWZKV-MSOLQXFVSA-N
XLogP3.36
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R,4S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpyrrolidine-1-carboxylic acid
CID 57173006
1-O-tert-butyl 2-O-methyl (2R,4S)-4-(dibenzylamino)piperidine-1,2-dicarboxylate
CID 118473892
1-O-tert-butyl 2-O-methyl 4-[benzyl(methyl)amino]piperidine-1,2-dicarboxylate
CID 123876021
1-O-tert-butyl 2-O-prop-2-enyl (2S,4R)-4-(phenylmethoxyamino)pyrrolidine-1,2-dicarboxylate
CID 58530036
tert-butyl N-benzyl-N-(3-ethylcyclobutyl)carbamate
CID 163452966
(2S,4R)-4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 170539704
tert-butyl (2S,4S)-2-[(2-ethylphenyl)carbamoyl]-4-[(4-methoxyphenyl)methyl-(2,2,2-trichloroethoxycarbonyl)amino]pyrrolidine-1-carboxylate
CID 174988539
1-O-benzyl 2-O-methyl 4-ethenoxypyrrolidine-1,2-dicarboxylate
CID 123446649
1-O-tert-butyl 2-O-methyl (2S,4S)-4-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1,2-dicarboxylate
CID 58303419
2-O-methyl 1-O-prop-2-enyl 4-acetylsulfanylpyrrolidine-1,2-dicarboxylate
CID 19906189
1-O-benzyl 2-O,4-O-ditert-butyl (2S,4S)-pyrrolidine-1,2,4-tricarboxylate
CID 172621004
tert-butyl N-benzyl-N-piperidin-3-ylcarbamate
CID 54456558

Frequently Asked Questions

What is the IUPAC name of 2-O-methyl 1-O-prop-2-enyl (2S,4R)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-methyl 1-O-prop-2-enyl (2S,4R)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylate (CID 170539644) is 2-O-methyl 1-O-prop-2-enyl (2S,4R)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-methyl 1-O-prop-2-enyl (2S,4R)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-methyl 1-O-prop-2-enyl (2S,4R)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylate is C=CCOC(=O)N1C[C@H](N(Cc2ccccc2)C(=O)OC(C)(C)C)C[C@H]1C(=O)OC.
What is the InChIKey of 2-O-methyl 1-O-prop-2-enyl (2S,4R)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylate?
The InChIKey is AIQIOVXJKCWZKV-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H30N2O6/c1-6-12-29-20(26)24-15-17(13-18(24)19(25)28-5)23(21(27)30-22(2,3)4)14-16-10-8-7-9-11-16/h6-11,17-18H,1,12-15H2,2-5H3/t17-,18+/m1/s1.
What are the key properties of 2-O-methyl 1-O-prop-2-enyl (2S,4R)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylate?
2-O-methyl 1-O-prop-2-enyl (2S,4R)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylate has a molecular weight of 418.49 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-methyl 1-O-prop-2-enyl (2S,4R)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 170539644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).