2-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine

C16H23NO2 — CID 174604761

IUPAC2-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine
SMILESCC1(C)OC[C@H](C2CCC(Cc3ccccc3)N2)O1
InChIInChI=1S/C16H23NO2/c1-16(2)18-11-15(19-16)14-9-8-13(17-14)10-12-6-4-3-5-7-12/h3-7,13-15,17H,8-11H2,1-2H3/t13?,14?,15-/m1/s1
InChIKeyDHNRRCZSBCMKAV-YMAMQOFZSA-N
MW261.36 g/mol
LogP2.50
Rot. Bonds3

About 2-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine

2-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine (PubChem CID 174604761) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is 2-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine.

Molecular Properties

Compound Name2-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine
PubChem CID174604761
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name2-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine
SMILESCC1(C)OC[C@H](C2CCC(Cc3ccccc3)N2)O1
InChIInChI=1S/C16H23NO2/c1-16(2)18-11-15(19-16)14-9-8-13(17-14)10-12-6-4-3-5-7-12/h3-7,13-15,17H,8-11H2,1-2H3/t13?,14?,15-/m1/s1
InChIKeyDHNRRCZSBCMKAV-YMAMQOFZSA-N
XLogP2.50
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-benzyl-2,2-dimethyl-1,3-dioxolane
CID 14271784
(3aS,4R,6R,6aR)-6-benzyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 59585327
(2R,5R)-2-benzyl-5-ethylpyrrolidine
CID 11267979
benzyl-[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]carbamic acid
CID 56986144
(5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(phenylmethoxymethyl)-4,5-dihydro-1,2-oxazole
CID 10589665
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylideneoxazinane
CID 135011069
(2R,5R)-2-benzyl-5-(2-phenylethyl)pyrrolidine;hydrochloride
CID 70526250
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine
CID 55303426
4-benzyl-2-methyl-1,3-oxazolidine
CID 82280019
2-benzyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole;hydrochloride
CID 154790096
(3R,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyazetidin-2-one
CID 10912813
(3aR,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 45048567

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine?
The IUPAC name of 2-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine (CID 174604761) is 2-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine.
What is the SMILES notation for 2-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine?
The canonical SMILES for 2-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine is CC1(C)OC[C@H](C2CCC(Cc3ccccc3)N2)O1.
What is the InChIKey of 2-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine?
The InChIKey is DHNRRCZSBCMKAV-YMAMQOFZSA-N. The full InChI is InChI=1S/C16H23NO2/c1-16(2)18-11-15(19-16)14-9-8-13(17-14)10-12-6-4-3-5-7-12/h3-7,13-15,17H,8-11H2,1-2H3/t13?,14?,15-/m1/s1.
What are the key properties of 2-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine?
2-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine has a molecular weight of 261.36 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine is sourced from PubChem (CID 174604761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).