tert-butyl (2S)-2-formyl-2-[[methyl-[(2S,3R)-1-oxo-1,3-bis(phenylmethoxy)butan-2-yl]amino]methyl]pyrrolidine-1-carboxylate

C30H40N2O6 — CID 134396492

IUPACtert-butyl (2S)-2-formyl-2-[[methyl-[(2S,3R)-1-oxo-1,3-bis(phenylmethoxy)butan-2-yl]amino]methyl]pyrrolidine-1-carboxylate
SMILESC[C@@H](OCc1ccccc1)[C@@H](C(=O)OCc1ccccc1)N(C)C[C@]1(C=O)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C30H40N2O6/c1-23(36-19-24-13-8-6-9-14-24)26(27(34)37-20-25-15-10-7-11-16-25)31(5)21-30(22-33)17-12-18-32(30)28(35)38-29(2,3)4/h6-11,13-16,22-23,26H,12,17-21H2,1-5H3/t23-,26+,30+/m1/s1
InChIKeyFIJGWBBTCMJNDP-ORZRXYGASA-N
MW524.66 g/mol
LogP4.60
Rot. Bonds11

About tert-butyl (2S)-2-formyl-2-[[methyl-[(2S,3R)-1-oxo-1,3-bis(phenylmethoxy)butan-2-yl]amino]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-formyl-2-[[methyl-[(2S,3R)-1-oxo-1,3-bis(phenylmethoxy)butan-2-yl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 134396492) has the molecular formula C30H40N2O6 and a molecular weight of 524.66 g/mol. Its IUPAC name is tert-butyl (2S)-2-formyl-2-[[methyl-[(2S,3R)-1-oxo-1,3-bis(phenylmethoxy)butan-2-yl]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-formyl-2-[[methyl-[(2S,3R)-1-oxo-1,3-bis(phenylmethoxy)butan-2-yl]amino]methyl]pyrrolidine-1-carboxylate
PubChem CID134396492
Molecular FormulaC30H40N2O6
Molecular Weight524.66 g/mol
Exact Mass524.29
IUPAC Nametert-butyl (2S)-2-formyl-2-[[methyl-[(2S,3R)-1-oxo-1,3-bis(phenylmethoxy)butan-2-yl]amino]methyl]pyrrolidine-1-carboxylate
SMILESC[C@@H](OCc1ccccc1)[C@@H](C(=O)OCc1ccccc1)N(C)C[C@]1(C=O)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C30H40N2O6/c1-23(36-19-24-13-8-6-9-14-24)26(27(34)37-20-25-15-10-7-11-16-25)31(5)21-30(22-33)17-12-18-32(30)28(35)38-29(2,3)4/h6-11,13-16,22-23,26H,12,17-21H2,1-5H3/t23-,26+,30+/m1/s1
InChIKeyFIJGWBBTCMJNDP-ORZRXYGASA-N
XLogP4.60
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.66
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-formyl-2-[[methyl-[(2S,3R)-1-oxo-1,3-bis(phenylmethoxy)butan-2-yl]amino]methyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-ethyl-2-formylpyrrolidine-1-carboxylate
CID 130067790
tert-butyl 2-formyl-2-(2-oxoethyl)pyrrolidine-1-carboxylate
CID 143508321
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxybutanoic acid
CID 4623807
benzyl (2S)-2-formyl-2-methylpyrrolidine-1-carboxylate
CID 86625219
benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 122715456
tert-butyl (2R)-2-(3-hydroxypropyl)-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 11005291
4-O-benzyl 1-O-tert-butyl 4-formyloxypiperidine-1,4-dicarboxylate
CID 174582044
tert-butyl 2-(methylcarbamoyl)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 123270754
tert-butyl 2-[(3-hydroxy-1-methoxy-1-oxobutan-2-yl)carbamoyl]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 123620552
benzyl (2S)-2-[1,9-diazaspiro[4.5]decane-1-carbonyl(methyl)amino]-3-methylbutanoate
CID 177219790
tert-butyl (2R)-1-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]-2-phenylpyrrolidine-2-carboxylate
CID 22847884
(2R)-2-ethoxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70104590

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-formyl-2-[[methyl-[(2S,3R)-1-oxo-1,3-bis(phenylmethoxy)butan-2-yl]amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-formyl-2-[[methyl-[(2S,3R)-1-oxo-1,3-bis(phenylmethoxy)butan-2-yl]amino]methyl]pyrrolidine-1-carboxylate (CID 134396492) is tert-butyl (2S)-2-formyl-2-[[methyl-[(2S,3R)-1-oxo-1,3-bis(phenylmethoxy)butan-2-yl]amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-formyl-2-[[methyl-[(2S,3R)-1-oxo-1,3-bis(phenylmethoxy)butan-2-yl]amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-formyl-2-[[methyl-[(2S,3R)-1-oxo-1,3-bis(phenylmethoxy)butan-2-yl]amino]methyl]pyrrolidine-1-carboxylate is C[C@@H](OCc1ccccc1)[C@@H](C(=O)OCc1ccccc1)N(C)C[C@]1(C=O)CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-formyl-2-[[methyl-[(2S,3R)-1-oxo-1,3-bis(phenylmethoxy)butan-2-yl]amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is FIJGWBBTCMJNDP-ORZRXYGASA-N. The full InChI is InChI=1S/C30H40N2O6/c1-23(36-19-24-13-8-6-9-14-24)26(27(34)37-20-25-15-10-7-11-16-25)31(5)21-30(22-33)17-12-18-32(30)28(35)38-29(2,3)4/h6-11,13-16,22-23,26H,12,17-21H2,1-5H3/t23-,26+,30+/m1/s1.
What are the key properties of tert-butyl (2S)-2-formyl-2-[[methyl-[(2S,3R)-1-oxo-1,3-bis(phenylmethoxy)butan-2-yl]amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-formyl-2-[[methyl-[(2S,3R)-1-oxo-1,3-bis(phenylmethoxy)butan-2-yl]amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 524.66 g/mol, XLogP of 4.60, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-formyl-2-[[methyl-[(2S,3R)-1-oxo-1,3-bis(phenylmethoxy)butan-2-yl]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 134396492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).