tert-butyl 2-[(2-hydroxypropylamino)methyl]pyrrolidine-1-carboxylate

C13H26N2O3 — CID 106636931

IUPACtert-butyl 2-[(2-hydroxypropylamino)methyl]pyrrolidine-1-carboxylate
SMILESCC(O)CNCC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H26N2O3/c1-10(16)8-14-9-11-6-5-7-15(11)12(17)18-13(2,3)4/h10-11,14,16H,5-9H2,1-4H3
InChIKeyLHNMDXPJGMBHIY-UHFFFAOYSA-N
MW258.36 g/mol
LogP1.36
Rot. Bonds4

About tert-butyl 2-[(2-hydroxypropylamino)methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(2-hydroxypropylamino)methyl]pyrrolidine-1-carboxylate (PubChem CID 106636931) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is tert-butyl 2-[(2-hydroxypropylamino)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(2-hydroxypropylamino)methyl]pyrrolidine-1-carboxylate
PubChem CID106636931
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Nametert-butyl 2-[(2-hydroxypropylamino)methyl]pyrrolidine-1-carboxylate
SMILESCC(O)CNCC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H26N2O3/c1-10(16)8-14-9-11-6-5-7-15(11)12(17)18-13(2,3)4/h10-11,14,16H,5-9H2,1-4H3
InChIKeyLHNMDXPJGMBHIY-UHFFFAOYSA-N
XLogP1.36
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[(2-methylsulfanylpropylamino)methyl]pyrrolidine-1-carboxylate
CID 106639321
tert-butyl 2-[[(2-hydroxy-4-methylpentyl)amino]methyl]piperidine-1-carboxylate
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tert-butyl 2-[(2-methylbutylamino)methyl]piperidine-1-carboxylate
CID 106633895
tert-butyl 2-[2-(2-hydroxypropylamino)propyl]pyrrolidine-1-carboxylate
CID 79540136
tert-butyl (2R)-2-[(2S)-2-hydroxypropyl]pyrrolidine-1-carboxylate
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tert-butyl 2-(methylaminomethyl)pyrrolidine-1-carboxylate;ethane
CID 166086054
tert-butyl (2R)-2-[(propan-2-ylamino)methyl]piperidine-1-carboxylate
CID 86329026
tert-butyl 2-[(3-methylbutylamino)methyl]piperidine-1-carboxylate
CID 106632857
tert-butyl 2-[[2-(2-methylpropoxy)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 106639475
tert-butyl 2-[(prop-2-enylamino)methyl]pyrrolidine-1-carboxylate
CID 106636188
tert-butyl 2-[[(3-amino-2,2-dimethyl-3-oxopropyl)amino]methyl]pyrrolidine-1-carboxylate
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tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate
CID 2756484

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-hydroxypropylamino)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(2-hydroxypropylamino)methyl]pyrrolidine-1-carboxylate (CID 106636931) is tert-butyl 2-[(2-hydroxypropylamino)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(2-hydroxypropylamino)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(2-hydroxypropylamino)methyl]pyrrolidine-1-carboxylate is CC(O)CNCC1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(2-hydroxypropylamino)methyl]pyrrolidine-1-carboxylate?
The InChIKey is LHNMDXPJGMBHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-10(16)8-14-9-11-6-5-7-15(11)12(17)18-13(2,3)4/h10-11,14,16H,5-9H2,1-4H3.
What are the key properties of tert-butyl 2-[(2-hydroxypropylamino)methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(2-hydroxypropylamino)methyl]pyrrolidine-1-carboxylate has a molecular weight of 258.36 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-hydroxypropylamino)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 106636931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).