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

C19H29NO3 — CID 69487923

IUPACtert-butyl (3R)-3-(1-benzylpyrrolidin-2-yl)-3-methoxypropanoate
SMILESCO[C@H](CC(=O)OC(C)(C)C)C1CCCN1Cc1ccccc1
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-/m1/s1
InChIKeyPALAOXZRJBQHEB-ZYMOGRSISA-N
MW319.45 g/mol
LogP3.40
Rot. Bonds6

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

tert-butyl (3R)-3-(1-benzylpyrrolidin-2-yl)-3-methoxypropanoate (PubChem CID 69487923) has the molecular formula C19H29NO3 and a molecular weight of 319.45 g/mol. Its IUPAC name is tert-butyl (3R)-3-(1-benzylpyrrolidin-2-yl)-3-methoxypropanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(1-benzylpyrrolidin-2-yl)-3-methoxypropanoate
PubChem CID69487923
Molecular FormulaC19H29NO3
Molecular Weight319.45 g/mol
Exact Mass319.21
IUPAC Nametert-butyl (3R)-3-(1-benzylpyrrolidin-2-yl)-3-methoxypropanoate
SMILESCO[C@H](CC(=O)OC(C)(C)C)C1CCCN1Cc1ccccc1
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-/m1/s1
InChIKeyPALAOXZRJBQHEB-ZYMOGRSISA-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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Related Compounds

(2S)-1-benzyl-2-(dimethoxymethyl)pyrrolidine
CID 11715624
tert-butyl N-[(2S)-1-benzylpyrrolidin-2-yl]carbamate
CID 10754954
tert-butyl (2S,3R)-1-benzyl-2-phenylpiperidine-3-carboxylate
CID 71501992
tert-butyl N-[(2S,3R)-1-benzyl-2-methylpiperidin-3-yl]carbamate
CID 95242120
tert-butyl N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 22856184
(1-benzylpyrrolidin-2-yl)methanediol;hydrochloride
CID 22235333
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
1-(1-benzylpyrrolidin-2-yl)-2,2-dimethylpropan-1-one
CID 70799307
methyl (2S,3R)-1-benzyl-3-methylpiperidine-2-carboxylate
CID 10610504
2-(1-benzylpiperidin-2-yl)propan-1-amine
CID 82390227
tert-butyl 1-benzylaziridine-2-carboxylate
CID 14666509
(1S)-1-[(2S)-1-benzylpyrrolidin-2-yl]-2-phenylethanethiol
CID 101430325

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(1-benzylpyrrolidin-2-yl)-3-methoxypropanoate?
The IUPAC name of tert-butyl (3R)-3-(1-benzylpyrrolidin-2-yl)-3-methoxypropanoate (CID 69487923) is tert-butyl (3R)-3-(1-benzylpyrrolidin-2-yl)-3-methoxypropanoate.
What is the SMILES notation for tert-butyl (3R)-3-(1-benzylpyrrolidin-2-yl)-3-methoxypropanoate?
The canonical SMILES for tert-butyl (3R)-3-(1-benzylpyrrolidin-2-yl)-3-methoxypropanoate is CO[C@H](CC(=O)OC(C)(C)C)C1CCCN1Cc1ccccc1.
What is the InChIKey of tert-butyl (3R)-3-(1-benzylpyrrolidin-2-yl)-3-methoxypropanoate?
The InChIKey is PALAOXZRJBQHEB-ZYMOGRSISA-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-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(1-benzylpyrrolidin-2-yl)-3-methoxypropanoate?
tert-butyl (3R)-3-(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-(1-benzylpyrrolidin-2-yl)-3-methoxypropanoate is sourced from PubChem (CID 69487923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).