ditert-butyl (2S,5S)-5-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate

C16H29NO5 — CID 91484630

IUPACditert-butyl (2S,5S)-5-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CC[C@@H](CCO)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO5/c1-15(2,3)21-13(19)12-8-7-11(9-10-18)17(12)14(20)22-16(4,5)6/h11-12,18H,7-10H2,1-6H3/t11-,12-/m0/s1
InChIKeyWAZQUILENWWJEZ-RYUDHWBXSA-N
MW315.41 g/mol
LogP2.48
Rot. Bonds3

About ditert-butyl (2S,5S)-5-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate

ditert-butyl (2S,5S)-5-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 91484630) has the molecular formula C16H29NO5 and a molecular weight of 315.41 g/mol. Its IUPAC name is ditert-butyl (2S,5S)-5-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2S,5S)-5-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate
PubChem CID91484630
Molecular FormulaC16H29NO5
Molecular Weight315.41 g/mol
Exact Mass315.20
IUPAC Nameditert-butyl (2S,5S)-5-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CC[C@@H](CCO)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO5/c1-15(2,3)21-13(19)12-8-7-11(9-10-18)17(12)14(20)22-16(4,5)6/h11-12,18H,7-10H2,1-6H3/t11-,12-/m0/s1
InChIKeyWAZQUILENWWJEZ-RYUDHWBXSA-N
XLogP2.48
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ditert-butyl (2S,5S)-5-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate
CID 167395986
1-O-tert-butyl 2-O-methyl 5-(3-oxopropyl)pyrrolidine-1,2-dicarboxylate
CID 143043249
1-O-tert-butyl 2-O-methyl 5-(3,3-difluoropropyl)pyrrolidine-1,2-dicarboxylate
CID 174321735
1-O-tert-butyl 2-O-methyl 6-propylpiperidine-1,2-dicarboxylate
CID 59679477
tert-butyl (2R,5R)-2-(hydroxymethyl)-5-propylpyrrolidine-1-carboxylate
CID 155694850
(2S,5S)-5-hexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 135016217
tert-butyl (2R)-2-(2-hydroxyethyl)azetidine-1-carboxylate
CID 58617998
tert-butyl (2R,6S)-2-methyl-6-propylpiperidine-1-carboxylate
CID 10900787
tert-butyl 3-(2-hydroxyethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 135396485
tert-butyl (3aS,5R,6aS)-5-(2-hydroxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 170771473
1-O-tert-butyl 2-O-ethyl 5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 66750521
1-O-tert-butyl 2-O-ethyl (2R,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 59828299

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S,5S)-5-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (2S,5S)-5-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate (CID 91484630) is ditert-butyl (2S,5S)-5-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (2S,5S)-5-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (2S,5S)-5-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)[C@@H]1CC[C@@H](CCO)N1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S,5S)-5-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is WAZQUILENWWJEZ-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H29NO5/c1-15(2,3)21-13(19)12-8-7-11(9-10-18)17(12)14(20)22-16(4,5)6/h11-12,18H,7-10H2,1-6H3/t11-,12-/m0/s1.
What are the key properties of ditert-butyl (2S,5S)-5-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate?
ditert-butyl (2S,5S)-5-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 315.41 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S,5S)-5-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 91484630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).