tert-butyl (3S)-3-[methyl-[2-(2-phenoxyethoxy)acetyl]amino]pyrrolidine-1-carboxylate

C20H30N2O5 — CID 95783977

IUPACtert-butyl (3S)-3-[methyl-[2-(2-phenoxyethoxy)acetyl]amino]pyrrolidine-1-carboxylate
SMILESCN(C(=O)COCCOc1ccccc1)[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H30N2O5/c1-20(2,3)27-19(24)22-11-10-16(14-22)21(4)18(23)15-25-12-13-26-17-8-6-5-7-9-17/h5-9,16H,10-15H2,1-4H3/t16-/m0/s1
InChIKeyYQCXARYRPVHSFQ-INIZCTEOSA-N
MW378.47 g/mol
LogP2.55
Rot. Bonds7

About tert-butyl (3S)-3-[methyl-[2-(2-phenoxyethoxy)acetyl]amino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[methyl-[2-(2-phenoxyethoxy)acetyl]amino]pyrrolidine-1-carboxylate (PubChem CID 95783977) has the molecular formula C20H30N2O5 and a molecular weight of 378.47 g/mol. Its IUPAC name is tert-butyl (3S)-3-[methyl-[2-(2-phenoxyethoxy)acetyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[methyl-[2-(2-phenoxyethoxy)acetyl]amino]pyrrolidine-1-carboxylate
PubChem CID95783977
Molecular FormulaC20H30N2O5
Molecular Weight378.47 g/mol
Exact Mass378.22
IUPAC Nametert-butyl (3S)-3-[methyl-[2-(2-phenoxyethoxy)acetyl]amino]pyrrolidine-1-carboxylate
SMILESCN(C(=O)COCCOc1ccccc1)[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H30N2O5/c1-20(2,3)27-19(24)22-11-10-16(14-22)21(4)18(23)15-25-12-13-26-17-8-6-5-7-9-17/h5-9,16H,10-15H2,1-4H3/t16-/m0/s1
InChIKeyYQCXARYRPVHSFQ-INIZCTEOSA-N
XLogP2.55
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(2-phenoxyethyl)piperidine-1-carboxylate
CID 58808100
tert-butyl (3R)-3-[(2-phenoxyacetyl)amino]pyrrolidine-1-carboxylate
CID 96510561
methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamic acid
CID 77225686
tert-butyl 4-(2-phenoxyacetyl)piperazine-1-carboxylate
CID 66847563
tert-butyl (3R)-3-(phenoxymethyl)piperidine-1-carboxylate
CID 68644853
benzyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 58940619
tert-butyl 3-[methyl(pyridin-2-ylmethyl)amino]pyrrolidine-1-carboxylate
CID 71647426
benzyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 46835598
tert-butyl (3R)-3-[methyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate
CID 124562604
tert-butyl (3S)-3-[methyl-[(2-methylphenyl)methyl]amino]pyrrolidine-1-carboxylate
CID 59891400
tert-butyl 3-[carbamoyl(methyl)amino]pyrrolidine-1-carboxylate
CID 66758447
1-[2-(2-phenoxyethoxy)acetyl]piperidine-4-carboxylic acid
CID 119166059

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[methyl-[2-(2-phenoxyethoxy)acetyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[methyl-[2-(2-phenoxyethoxy)acetyl]amino]pyrrolidine-1-carboxylate (CID 95783977) is tert-butyl (3S)-3-[methyl-[2-(2-phenoxyethoxy)acetyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[methyl-[2-(2-phenoxyethoxy)acetyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[methyl-[2-(2-phenoxyethoxy)acetyl]amino]pyrrolidine-1-carboxylate is CN(C(=O)COCCOc1ccccc1)[C@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-[methyl-[2-(2-phenoxyethoxy)acetyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is YQCXARYRPVHSFQ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H30N2O5/c1-20(2,3)27-19(24)22-11-10-16(14-22)21(4)18(23)15-25-12-13-26-17-8-6-5-7-9-17/h5-9,16H,10-15H2,1-4H3/t16-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[methyl-[2-(2-phenoxyethoxy)acetyl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[methyl-[2-(2-phenoxyethoxy)acetyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 378.47 g/mol, XLogP of 2.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[methyl-[2-(2-phenoxyethoxy)acetyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 95783977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).