tert-butyl (3R)-3-[(2S)-1-benzylpyrrolidin-2-yl]-3-methoxypropanoate

C19H29NO3 — CID 11652660

IUPACtert-butyl (3R)-3-[(2S)-1-benzylpyrrolidin-2-yl]-3-methoxypropanoate
SMILESCO[C@H](CC(=O)OC(C)(C)C)[C@@H]1CCCN1Cc1ccccc1
InChIInChI=1S/C19H29NO3/c1-19(2,3)23-18(21)13-17(22-4)16-11-8-12-20(16)14-15-9-6-5-7-10-15/h5-7,9-10,16-17H,8,11-14H2,1-4H3/t16-,17+/m0/s1
InChIKeyPALAOXZRJBQHEB-DLBZAZTESA-N
MW319.45 g/mol
LogP3.40
Rot. Bonds6

About tert-butyl (3R)-3-[(2S)-1-benzylpyrrolidin-2-yl]-3-methoxypropanoate

tert-butyl (3R)-3-[(2S)-1-benzylpyrrolidin-2-yl]-3-methoxypropanoate (PubChem CID 11652660) has the molecular formula C19H29NO3 and a molecular weight of 319.45 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(2S)-1-benzylpyrrolidin-2-yl]-3-methoxypropanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(2S)-1-benzylpyrrolidin-2-yl]-3-methoxypropanoate
PubChem CID11652660
Molecular FormulaC19H29NO3
Molecular Weight319.45 g/mol
Exact Mass319.21
IUPAC Nametert-butyl (3R)-3-[(2S)-1-benzylpyrrolidin-2-yl]-3-methoxypropanoate
SMILESCO[C@H](CC(=O)OC(C)(C)C)[C@@H]1CCCN1Cc1ccccc1
InChIInChI=1S/C19H29NO3/c1-19(2,3)23-18(21)13-17(22-4)16-11-8-12-20(16)14-15-9-6-5-7-10-15/h5-7,9-10,16-17H,8,11-14H2,1-4H3/t16-,17+/m0/s1
InChIKeyPALAOXZRJBQHEB-DLBZAZTESA-N
XLogP3.40
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(2S)-1-benzylpyrrolidin-2-yl]-3-methoxypropanoate?
The IUPAC name of tert-butyl (3R)-3-[(2S)-1-benzylpyrrolidin-2-yl]-3-methoxypropanoate (CID 11652660) is tert-butyl (3R)-3-[(2S)-1-benzylpyrrolidin-2-yl]-3-methoxypropanoate.
What is the SMILES notation for tert-butyl (3R)-3-[(2S)-1-benzylpyrrolidin-2-yl]-3-methoxypropanoate?
The canonical SMILES for tert-butyl (3R)-3-[(2S)-1-benzylpyrrolidin-2-yl]-3-methoxypropanoate is CO[C@H](CC(=O)OC(C)(C)C)[C@@H]1CCCN1Cc1ccccc1.
What is the InChIKey of tert-butyl (3R)-3-[(2S)-1-benzylpyrrolidin-2-yl]-3-methoxypropanoate?
The InChIKey is PALAOXZRJBQHEB-DLBZAZTESA-N. The full InChI is InChI=1S/C19H29NO3/c1-19(2,3)23-18(21)13-17(22-4)16-11-8-12-20(16)14-15-9-6-5-7-10-15/h5-7,9-10,16-17H,8,11-14H2,1-4H3/t16-,17+/m0/s1.
What are the key properties of tert-butyl (3R)-3-[(2S)-1-benzylpyrrolidin-2-yl]-3-methoxypropanoate?
tert-butyl (3R)-3-[(2S)-1-benzylpyrrolidin-2-yl]-3-methoxypropanoate has a molecular weight of 319.45 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(2S)-1-benzylpyrrolidin-2-yl]-3-methoxypropanoate is sourced from PubChem (CID 11652660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).