tert-butyl 3-[[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]oxymethyl]pyrrolidine-1-carboxylate

C19H27ClN2O5 — CID 155413510

IUPACtert-butyl 3-[[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]oxymethyl]pyrrolidine-1-carboxylate
SMILESC[C@H](Oc1ccc(Cl)cc1)C(=O)NOCC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H27ClN2O5/c1-13(26-16-7-5-15(20)6-8-16)17(23)21-25-12-14-9-10-22(11-14)18(24)27-19(2,3)4/h5-8,13-14H,9-12H2,1-4H3,(H,21,23)/t13-,14?/m0/s1
InChIKeyVPFUZRICSGHEFP-LSLKUGRBSA-N
MW398.89 g/mol
LogP3.41
Rot. Bonds6

About tert-butyl 3-[[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]oxymethyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 155413510) has the molecular formula C19H27ClN2O5 and a molecular weight of 398.89 g/mol. Its IUPAC name is tert-butyl 3-[[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]oxymethyl]pyrrolidine-1-carboxylate
PubChem CID155413510
Molecular FormulaC19H27ClN2O5
Molecular Weight398.89 g/mol
Exact Mass398.16
IUPAC Nametert-butyl 3-[[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]oxymethyl]pyrrolidine-1-carboxylate
SMILESC[C@H](Oc1ccc(Cl)cc1)C(=O)NOCC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H27ClN2O5/c1-13(26-16-7-5-15(20)6-8-16)17(23)21-25-12-14-9-10-22(11-14)18(24)27-19(2,3)4/h5-8,13-14H,9-12H2,1-4H3,(H,21,23)/t13-,14?/m0/s1
InChIKeyVPFUZRICSGHEFP-LSLKUGRBSA-N
XLogP3.41
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 53.41
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-[[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]oxymethyl]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 4-[2-(4-chlorophenoxy)propanoyl]piperazine-1-carboxylate
CID 42930469
tert-butyl (3R)-3-[[(4-chlorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 58748194
tert-butyl N-[3-[4-[2-(4-chlorophenoxy)propanoylamino]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919633
(2S)-2-(4-chlorophenoxy)-N-(2-methoxyethoxy)propanamide
CID 164935442
2-(4-chlorophenoxy)-1-[4-(2-methoxyethyl)piperidin-1-yl]propan-1-one
CID 53150906
tert-butyl (3S)-3-[(5-chloropyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 97171281
tert-butyl (3S)-3-(methoxymethyl)pyrrolidine-1-carboxylate
CID 86332594
tert-butyl 3-[(3-chloro-4-cyanophenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902709
tert-butyl 3-[(2-chlorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902815
tert-butyl 3-[[4-(2-fluoroethoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 155373878
N-[2-(4-chlorophenoxy)propyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111509002
tert-butyl (3S)-3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 142744147

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]oxymethyl]pyrrolidine-1-carboxylate (CID 155413510) is tert-butyl 3-[[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]oxymethyl]pyrrolidine-1-carboxylate is C[C@H](Oc1ccc(Cl)cc1)C(=O)NOCC1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is VPFUZRICSGHEFP-LSLKUGRBSA-N. The full InChI is InChI=1S/C19H27ClN2O5/c1-13(26-16-7-5-15(20)6-8-16)17(23)21-25-12-14-9-10-22(11-14)18(24)27-19(2,3)4/h5-8,13-14H,9-12H2,1-4H3,(H,21,23)/t13-,14?/m0/s1.
What are the key properties of tert-butyl 3-[[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 398.89 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 155413510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).