tert-butyl (2S,5R)-1-benzyl-5-(6-methyl-2-oxooxan-3-yl)pyrrolidine-2-carboxylate

C22H31NO4 — CID 10619358

IUPACtert-butyl (2S,5R)-1-benzyl-5-(6-methyl-2-oxooxan-3-yl)pyrrolidine-2-carboxylate
SMILESCC1CCC([C@H]2CC[C@@H](C(=O)OC(C)(C)C)N2Cc2ccccc2)C(=O)O1
InChIInChI=1S/C22H31NO4/c1-15-10-11-17(20(24)26-15)18-12-13-19(21(25)27-22(2,3)4)23(18)14-16-8-6-5-7-9-16/h5-9,15,17-19H,10-14H2,1-4H3/t15?,17?,18-,19+/m1/s1
InChIKeyCMSOFNQHEIKGRN-AWRGBYNESA-N
MW373.49 g/mol
LogP3.70
Rot. Bonds4

About tert-butyl (2S,5R)-1-benzyl-5-(6-methyl-2-oxooxan-3-yl)pyrrolidine-2-carboxylate

tert-butyl (2S,5R)-1-benzyl-5-(6-methyl-2-oxooxan-3-yl)pyrrolidine-2-carboxylate (PubChem CID 10619358) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is tert-butyl (2S,5R)-1-benzyl-5-(6-methyl-2-oxooxan-3-yl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-1-benzyl-5-(6-methyl-2-oxooxan-3-yl)pyrrolidine-2-carboxylate
PubChem CID10619358
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC Nametert-butyl (2S,5R)-1-benzyl-5-(6-methyl-2-oxooxan-3-yl)pyrrolidine-2-carboxylate
SMILESCC1CCC([C@H]2CC[C@@H](C(=O)OC(C)(C)C)N2Cc2ccccc2)C(=O)O1
InChIInChI=1S/C22H31NO4/c1-15-10-11-17(20(24)26-15)18-12-13-19(21(25)27-22(2,3)4)23(18)14-16-8-6-5-7-9-16/h5-9,15,17-19H,10-14H2,1-4H3/t15?,17?,18-,19+/m1/s1
InChIKeyCMSOFNQHEIKGRN-AWRGBYNESA-N
XLogP3.70
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

tert-butyl 10-benzyl-9,10-diazatricyclo[4.2.1.12,5]decane-9-carboxylate
CID 50896317
tert-butyl 1-benzylaziridine-2-carboxylate
CID 14666509
tert-butyl N-[(2R,3S,6R)-1-benzyl-2,6-dimethylpiperidin-3-yl]carbamate
CID 99723977
2-O-benzyl 4-O-tert-butyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654390
tert-butyl 4-benzyl-3-oxomorpholine-2-carboxylate
CID 15649498
tert-butyl (2R,5S)-1-benzyl-5-ethenyl-4-(hydroxymethyl)pyrrolidine-2-carboxylate
CID 11415866
tert-butyl (2S,3S,4R,5R)-1-benzyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxylate
CID 71484387
tert-butyl (3R,7R,10R,13S)-4-benzyl-2-oxo-5-oxa-1,4-diazatricyclo[8.3.0.03,7]tridecane-13-carboxylate
CID 11383608
1-O-tert-butyl 3-O-methyl 4-benzyl-5-methylpiperazine-1,3-dicarboxylate
CID 171625967
3-O-tert-butyl 2-O-methyl (1R,2R,5S)-8-benzyl-3,8-diazabicyclo[3.2.1]octane-2,3-dicarboxylate;3-O-tert-butyl 2-O-methyl (1S,2S,5R)-8-benzyl-3,8-diazabicyclo[3.2.1]octane-2,3-dicarboxylate
CID 167557567
4-O-benzyl 5-O-tert-butyl (3aR,5S,6aR)-2-oxo-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrole-4,5-dicarboxylate
CID 134842124
tert-butyl 7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 67979908

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-1-benzyl-5-(6-methyl-2-oxooxan-3-yl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-1-benzyl-5-(6-methyl-2-oxooxan-3-yl)pyrrolidine-2-carboxylate (CID 10619358) is tert-butyl (2S,5R)-1-benzyl-5-(6-methyl-2-oxooxan-3-yl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-1-benzyl-5-(6-methyl-2-oxooxan-3-yl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-1-benzyl-5-(6-methyl-2-oxooxan-3-yl)pyrrolidine-2-carboxylate is CC1CCC([C@H]2CC[C@@H](C(=O)OC(C)(C)C)N2Cc2ccccc2)C(=O)O1.
What is the InChIKey of tert-butyl (2S,5R)-1-benzyl-5-(6-methyl-2-oxooxan-3-yl)pyrrolidine-2-carboxylate?
The InChIKey is CMSOFNQHEIKGRN-AWRGBYNESA-N. The full InChI is InChI=1S/C22H31NO4/c1-15-10-11-17(20(24)26-15)18-12-13-19(21(25)27-22(2,3)4)23(18)14-16-8-6-5-7-9-16/h5-9,15,17-19H,10-14H2,1-4H3/t15?,17?,18-,19+/m1/s1.
What are the key properties of tert-butyl (2S,5R)-1-benzyl-5-(6-methyl-2-oxooxan-3-yl)pyrrolidine-2-carboxylate?
tert-butyl (2S,5R)-1-benzyl-5-(6-methyl-2-oxooxan-3-yl)pyrrolidine-2-carboxylate has a molecular weight of 373.49 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-1-benzyl-5-(6-methyl-2-oxooxan-3-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 10619358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).