butyl 2-formyl-4-phenylmethoxypyrrolidine-1-carboxylate

C17H23NO4 — CID 156500442

IUPACbutyl 2-formyl-4-phenylmethoxypyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1CC(OCc2ccccc2)CC1C=O
InChIInChI=1S/C17H23NO4/c1-2-3-9-21-17(20)18-11-16(10-15(18)12-19)22-13-14-7-5-4-6-8-14/h4-8,12,15-16H,2-3,9-11,13H2,1H3
InChIKeyDFJQKZOYZMDTBV-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.78
Rot. Bonds7

About butyl 2-formyl-4-phenylmethoxypyrrolidine-1-carboxylate

butyl 2-formyl-4-phenylmethoxypyrrolidine-1-carboxylate (PubChem CID 156500442) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is butyl 2-formyl-4-phenylmethoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 2-formyl-4-phenylmethoxypyrrolidine-1-carboxylate
PubChem CID156500442
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Namebutyl 2-formyl-4-phenylmethoxypyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1CC(OCc2ccccc2)CC1C=O
InChIInChI=1S/C17H23NO4/c1-2-3-9-21-17(20)18-11-16(10-15(18)12-19)22-13-14-7-5-4-6-8-14/h4-8,12,15-16H,2-3,9-11,13H2,1H3
InChIKeyDFJQKZOYZMDTBV-UHFFFAOYSA-N
XLogP2.78
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R)-2-formyl-4-phenylmethoxypyrrolidine-1-carboxylic acid
CID 90217678
butyl (2R,4S)-2-formyl-4-pyridin-2-yloxypyrrolidine-1-carboxylate
CID 175983996
butyl (2R)-2-phenylmethoxypyrrolidine-1-carboxylate
CID 150470163
9H-fluoren-9-ylmethyl (2S,4R)-2-formyl-4-propoxypyrrolidine-1-carboxylate
CID 176636794
ethyl (2S,4R)-2-(2-ethoxy-2-oxoethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 10735531
benzyl (2S,4S)-2-formyl-4-hydroxypyrrolidine-1-carboxylate
CID 54234603
butyl 2-formylpyrrolidine-1-carboxylate
CID 54059986
benzyl (2S,3S,4S)-3,4-dibutoxy-2-(iodomethyl)pyrrolidine-1-carboxylate
CID 177120737
2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dicyclohexyl benzene-1,2-dicarboxylate
CID 70136951
1-O-benzyl 3-O-methyl 6-formylpiperidine-1,3-dicarboxylate
CID 90283225
(2S)-2-(4-phenylmethoxypiperidin-1-yl)hexanamide
CID 95255810
benzyl (2R,4S)-4-phenylmethoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxylate
CID 25419301

Frequently Asked Questions

What is the IUPAC name of butyl 2-formyl-4-phenylmethoxypyrrolidine-1-carboxylate?
The IUPAC name of butyl 2-formyl-4-phenylmethoxypyrrolidine-1-carboxylate (CID 156500442) is butyl 2-formyl-4-phenylmethoxypyrrolidine-1-carboxylate.
What is the SMILES notation for butyl 2-formyl-4-phenylmethoxypyrrolidine-1-carboxylate?
The canonical SMILES for butyl 2-formyl-4-phenylmethoxypyrrolidine-1-carboxylate is CCCCOC(=O)N1CC(OCc2ccccc2)CC1C=O.
What is the InChIKey of butyl 2-formyl-4-phenylmethoxypyrrolidine-1-carboxylate?
The InChIKey is DFJQKZOYZMDTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-2-3-9-21-17(20)18-11-16(10-15(18)12-19)22-13-14-7-5-4-6-8-14/h4-8,12,15-16H,2-3,9-11,13H2,1H3.
What are the key properties of butyl 2-formyl-4-phenylmethoxypyrrolidine-1-carboxylate?
butyl 2-formyl-4-phenylmethoxypyrrolidine-1-carboxylate has a molecular weight of 305.37 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-formyl-4-phenylmethoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 156500442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).