tert-butyl 3-[ethyl(phenylmethoxycarbonylamino)carbamoyl]pyrrolidine-1-carboxylate

C20H29N3O5 — CID 67339368

IUPACtert-butyl 3-[ethyl(phenylmethoxycarbonylamino)carbamoyl]pyrrolidine-1-carboxylate
SMILESCCN(NC(=O)OCc1ccccc1)C(=O)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H29N3O5/c1-5-23(21-18(25)27-14-15-9-7-6-8-10-15)17(24)16-11-12-22(13-16)19(26)28-20(2,3)4/h6-10,16H,5,11-14H2,1-4H3,(H,21,25)
InChIKeyVQZWCUPIKXWNNA-UHFFFAOYSA-N
MW391.47 g/mol
LogP2.93
Rot. Bonds4

About tert-butyl 3-[ethyl(phenylmethoxycarbonylamino)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 3-[ethyl(phenylmethoxycarbonylamino)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 67339368) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is tert-butyl 3-[ethyl(phenylmethoxycarbonylamino)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[ethyl(phenylmethoxycarbonylamino)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID67339368
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Nametert-butyl 3-[ethyl(phenylmethoxycarbonylamino)carbamoyl]pyrrolidine-1-carboxylate
SMILESCCN(NC(=O)OCc1ccccc1)C(=O)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H29N3O5/c1-5-23(21-18(25)27-14-15-9-7-6-8-10-15)17(24)16-11-12-22(13-16)19(26)28-20(2,3)4/h6-10,16H,5,11-14H2,1-4H3,(H,21,25)
InChIKeyVQZWCUPIKXWNNA-UHFFFAOYSA-N
XLogP2.93
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 3-[ethyl(phenylmethoxycarbonylamino)carbamoyl]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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[ethyl(phenylmethoxycarbonylamino)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[ethyl(phenylmethoxycarbonylamino)carbamoyl]pyrrolidine-1-carboxylate (CID 67339368) is tert-butyl 3-[ethyl(phenylmethoxycarbonylamino)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[ethyl(phenylmethoxycarbonylamino)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[ethyl(phenylmethoxycarbonylamino)carbamoyl]pyrrolidine-1-carboxylate is CCN(NC(=O)OCc1ccccc1)C(=O)C1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[ethyl(phenylmethoxycarbonylamino)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is VQZWCUPIKXWNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5/c1-5-23(21-18(25)27-14-15-9-7-6-8-10-15)17(24)16-11-12-22(13-16)19(26)28-20(2,3)4/h6-10,16H,5,11-14H2,1-4H3,(H,21,25).
What are the key properties of tert-butyl 3-[ethyl(phenylmethoxycarbonylamino)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[ethyl(phenylmethoxycarbonylamino)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 391.47 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[ethyl(phenylmethoxycarbonylamino)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67339368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).