tert-butyl (2S)-1-(oxolan-3-ylmethyl)pyrrolidine-2-carboxylate

C14H25NO3 — CID 81002974

IUPACtert-butyl (2S)-1-(oxolan-3-ylmethyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1CC1CCOC1
InChIInChI=1S/C14H25NO3/c1-14(2,3)18-13(16)12-5-4-7-15(12)9-11-6-8-17-10-11/h11-12H,4-10H2,1-3H3/t11?,12-/m0/s1
InChIKeyWGYNMIAETNWNJR-KIYNQFGBSA-N
MW255.36 g/mol
LogP1.83
Rot. Bonds3

About tert-butyl (2S)-1-(oxolan-3-ylmethyl)pyrrolidine-2-carboxylate

tert-butyl (2S)-1-(oxolan-3-ylmethyl)pyrrolidine-2-carboxylate (PubChem CID 81002974) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is tert-butyl (2S)-1-(oxolan-3-ylmethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-(oxolan-3-ylmethyl)pyrrolidine-2-carboxylate
PubChem CID81002974
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Nametert-butyl (2S)-1-(oxolan-3-ylmethyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1CC1CCOC1
InChIInChI=1S/C14H25NO3/c1-14(2,3)18-13(16)12-5-4-7-15(12)9-11-6-8-17-10-11/h11-12H,4-10H2,1-3H3/t11?,12-/m0/s1
InChIKeyWGYNMIAETNWNJR-KIYNQFGBSA-N
XLogP1.83
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R)-1-(oxolan-3-ylmethyl)pyrrolidine-2-carboxylate
CID 80709054
tert-butyl (2R)-1-(cyclopropylmethyl)pyrrolidine-2-carboxylate
CID 81002802
1-(oxolan-3-ylmethyl)pyrrolidine-2-carboxylic acid
CID 61313231
tert-butyl (2R)-1-(2-morpholin-4-yl-2-oxoethyl)pyrrolidine-2-carboxylate
CID 80712298
methyl 1-(oxan-4-ylmethyl)pyrrolidine-2-carboxylate
CID 62385917
2-[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]acetic acid
CID 67010129
2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]acetic acid
CID 67010126
2-[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]acetic acid;hydrochloride
CID 67010128
tert-butyl (2R)-1-(aminomethyl)pyrrolidine-2-carboxylate
CID 93046631
tert-butyl (2R)-1-[(5-methyloxolan-2-yl)methyl]pyrrolidine-2-carboxylate
CID 103137539
tert-butyl 1-propylpyrrolidine-2-carboxylate
CID 23383587
tert-butyl (2R)-1-(2-hydroxy-2-methylpropyl)pyrrolidine-2-carboxylate
CID 115537592

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-(oxolan-3-ylmethyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-(oxolan-3-ylmethyl)pyrrolidine-2-carboxylate (CID 81002974) is tert-butyl (2S)-1-(oxolan-3-ylmethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-(oxolan-3-ylmethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-(oxolan-3-ylmethyl)pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCCN1CC1CCOC1.
What is the InChIKey of tert-butyl (2S)-1-(oxolan-3-ylmethyl)pyrrolidine-2-carboxylate?
The InChIKey is WGYNMIAETNWNJR-KIYNQFGBSA-N. The full InChI is InChI=1S/C14H25NO3/c1-14(2,3)18-13(16)12-5-4-7-15(12)9-11-6-8-17-10-11/h11-12H,4-10H2,1-3H3/t11?,12-/m0/s1.
What are the key properties of tert-butyl (2S)-1-(oxolan-3-ylmethyl)pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-(oxolan-3-ylmethyl)pyrrolidine-2-carboxylate has a molecular weight of 255.36 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-(oxolan-3-ylmethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 81002974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).