tert-butyl (2S)-2-(propoxymethyl)pyrrolidine-2-carboxylate

C13H25NO3 — CID 125449489

IUPACtert-butyl (2S)-2-(propoxymethyl)pyrrolidine-2-carboxylate
SMILESCCCOC[C@]1(C(=O)OC(C)(C)C)CCCN1
InChIInChI=1S/C13H25NO3/c1-5-9-16-10-13(7-6-8-14-13)11(15)17-12(2,3)4/h14H,5-10H2,1-4H3/t13-/m0/s1
InChIKeyHLEVJWSDAVHPKS-ZDUSSCGKSA-N
MW243.35 g/mol
LogP1.88
Rot. Bonds5

About tert-butyl (2S)-2-(propoxymethyl)pyrrolidine-2-carboxylate

tert-butyl (2S)-2-(propoxymethyl)pyrrolidine-2-carboxylate (PubChem CID 125449489) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is tert-butyl (2S)-2-(propoxymethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(propoxymethyl)pyrrolidine-2-carboxylate
PubChem CID125449489
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Nametert-butyl (2S)-2-(propoxymethyl)pyrrolidine-2-carboxylate
SMILESCCCOC[C@]1(C(=O)OC(C)(C)C)CCCN1
InChIInChI=1S/C13H25NO3/c1-5-9-16-10-13(7-6-8-14-13)11(15)17-12(2,3)4/h14H,5-10H2,1-4H3/t13-/m0/s1
InChIKeyHLEVJWSDAVHPKS-ZDUSSCGKSA-N
XLogP1.88
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-propoxyethyl)pyrrolidine-2-carboxylic acid
CID 106454936
2-(2-methoxyethoxy)ethyl 2-propylpyrrolidine-2-carboxylate
CID 106978134
tert-butyl 1-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]cyclopentane-1-carboxylate;tert-butyl 1-[2-(2-propoxyethoxy)ethoxy]cyclopentane-1-carboxylate
CID 160754855
tert-butyl 2-(2-methylpropoxy)pyrrolidine-2-carboxylate
CID 91169960
tert-butyl (2S)-2-(3-ethoxy-3-oxoprop-1-enyl)pyrrolidine-2-carboxylate
CID 70280945
(2-ethylpyrrolidin-2-yl)-(4-propoxyphenyl)methanone
CID 116608174
tert-butyl (3R)-3-(ethylamino)piperidine-3-carboxylate
CID 93046626
methyl (2R)-2-propylpiperidine-2-carboxylate
CID 95169858
methyl 2-hexylpyrrolidine-2-carboxylate
CID 123305776
2-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 115103385
tert-butyl hydrogen carbonate;(2-methylpyrrolidin-2-yl)methanol
CID 174805549
tert-butyl 1,8-diazaspiro[4.5]decane-8-carboxylate
CID 25212666

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(propoxymethyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(propoxymethyl)pyrrolidine-2-carboxylate (CID 125449489) is tert-butyl (2S)-2-(propoxymethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(propoxymethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(propoxymethyl)pyrrolidine-2-carboxylate is CCCOC[C@]1(C(=O)OC(C)(C)C)CCCN1.
What is the InChIKey of tert-butyl (2S)-2-(propoxymethyl)pyrrolidine-2-carboxylate?
The InChIKey is HLEVJWSDAVHPKS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H25NO3/c1-5-9-16-10-13(7-6-8-14-13)11(15)17-12(2,3)4/h14H,5-10H2,1-4H3/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(propoxymethyl)pyrrolidine-2-carboxylate?
tert-butyl (2S)-2-(propoxymethyl)pyrrolidine-2-carboxylate has a molecular weight of 243.35 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(propoxymethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 125449489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).