tert-butyl 3-[(2-chloroacetyl)-propylamino]pyrrolidine-1-carboxylate

C14H25ClN2O3 — CID 138837244

IUPACtert-butyl 3-[(2-chloroacetyl)-propylamino]pyrrolidine-1-carboxylate
SMILESCCCN(C(=O)CCl)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H25ClN2O3/c1-5-7-17(12(18)9-15)11-6-8-16(10-11)13(19)20-14(2,3)4/h11H,5-10H2,1-4H3
InChIKeyKGFMFBFMRDRVKF-UHFFFAOYSA-N
MW304.82 g/mol
LogP2.47
Rot. Bonds4

About tert-butyl 3-[(2-chloroacetyl)-propylamino]pyrrolidine-1-carboxylate

tert-butyl 3-[(2-chloroacetyl)-propylamino]pyrrolidine-1-carboxylate (PubChem CID 138837244) has the molecular formula C14H25ClN2O3 and a molecular weight of 304.82 g/mol. Its IUPAC name is tert-butyl 3-[(2-chloroacetyl)-propylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2-chloroacetyl)-propylamino]pyrrolidine-1-carboxylate
PubChem CID138837244
Molecular FormulaC14H25ClN2O3
Molecular Weight304.82 g/mol
Exact Mass304.16
IUPAC Nametert-butyl 3-[(2-chloroacetyl)-propylamino]pyrrolidine-1-carboxylate
SMILESCCCN(C(=O)CCl)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H25ClN2O3/c1-5-7-17(12(18)9-15)11-6-8-16(10-11)13(19)20-14(2,3)4/h11H,5-10H2,1-4H3
InChIKeyKGFMFBFMRDRVKF-UHFFFAOYSA-N
XLogP2.47
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[(2-chloroacetyl)-propylamino]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 3-[acetyl(propyl)amino]-4-methylpiperidine-1-carboxylate
CID 123539850
tert-butyl (3S,4S)-4-[benzyl-(2-chloroacetyl)amino]-3-hydroxypiperidine-1-carboxylate
CID 90236031
tert-butyl 3-[2-fluoroethyl(2-methylpropanoyl)amino]pyrrolidine-1-carboxylate
CID 171505452
tert-butyl 4-[(2-chloroacetyl)-(oxan-4-yl)amino]piperidine-1-carboxylate
CID 146098352
tert-butyl 4-[(dipropylamino)methyl]piperidine-1-carboxylate
CID 123464711
methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamic acid
CID 77225686
tert-butyl 3-(2-chloroethyl)pyrrolidine-1-carboxylate
CID 71630011
tert-butyl 3-[2-methoxyethyl(methyl)amino]pyrrolidine-1-carboxylate;methanol
CID 145359890
tert-butyl 3-[carbamoyl(methyl)amino]pyrrolidine-1-carboxylate
CID 66758447
tert-butyl 3-[formyl(methyl)amino]pyrrolidine-1-carboxylate
CID 173143855
tert-butyl (3R)-3-[methyl(2-methylpropyl)amino]pyrrolidine-1-carboxylate
CID 68999630
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-chloroacetyl)-propylamino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2-chloroacetyl)-propylamino]pyrrolidine-1-carboxylate (CID 138837244) is tert-butyl 3-[(2-chloroacetyl)-propylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2-chloroacetyl)-propylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2-chloroacetyl)-propylamino]pyrrolidine-1-carboxylate is CCCN(C(=O)CCl)C1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(2-chloroacetyl)-propylamino]pyrrolidine-1-carboxylate?
The InChIKey is KGFMFBFMRDRVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25ClN2O3/c1-5-7-17(12(18)9-15)11-6-8-16(10-11)13(19)20-14(2,3)4/h11H,5-10H2,1-4H3.
What are the key properties of tert-butyl 3-[(2-chloroacetyl)-propylamino]pyrrolidine-1-carboxylate?
tert-butyl 3-[(2-chloroacetyl)-propylamino]pyrrolidine-1-carboxylate has a molecular weight of 304.82 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-chloroacetyl)-propylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 138837244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).