tert-butyl (3R,4R)-3-(azetidine-1-carbonyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate

C14H24N2O4 — CID 130203575

IUPACtert-butyl (3R,4R)-3-(azetidine-1-carbonyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](CO)[C@@H](C(=O)N2CCC2)C1
InChIInChI=1S/C14H24N2O4/c1-14(2,3)20-13(19)16-7-10(9-17)11(8-16)12(18)15-5-4-6-15/h10-11,17H,4-9H2,1-3H3/t10-,11+/m1/s1
InChIKeyDTYPHHNGIFHOSG-MNOVXSKESA-N
MW284.36 g/mol
LogP0.69
Rot. Bonds2

About tert-butyl (3R,4R)-3-(azetidine-1-carbonyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate

tert-butyl (3R,4R)-3-(azetidine-1-carbonyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 130203575) has the molecular formula C14H24N2O4 and a molecular weight of 284.36 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-(azetidine-1-carbonyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-(azetidine-1-carbonyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID130203575
Molecular FormulaC14H24N2O4
Molecular Weight284.36 g/mol
Exact Mass284.17
IUPAC Nametert-butyl (3R,4R)-3-(azetidine-1-carbonyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](CO)[C@@H](C(=O)N2CCC2)C1
InChIInChI=1S/C14H24N2O4/c1-14(2,3)20-13(19)16-7-10(9-17)11(8-16)12(18)15-5-4-6-15/h10-11,17H,4-9H2,1-3H3/t10-,11+/m1/s1
InChIKeyDTYPHHNGIFHOSG-MNOVXSKESA-N
XLogP0.69
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
CID 59512458
tert-butyl (3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 93077844
tert-butyl 3-(piperidine-1-carbonyl)azetidine-1-carboxylate
CID 166469666
tert-butyl (3S,4R)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 97357366
tert-butyl 3-[2-(hydroxymethyl)cyclopropyl]azetidine-1-carboxylate
CID 130138495
4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 58557112
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate
CID 2763851
ditert-butyl 4-aminopyrrolidine-1,3-dicarboxylate
CID 163359559
tert-butyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 59842033
tert-butyl 3,4-diaminoazepane-1-carboxylate
CID 175539972
(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propylpyrrolidine-3-carboxylic acid
CID 154575280

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-(azetidine-1-carbonyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-(azetidine-1-carbonyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 130203575) is tert-butyl (3R,4R)-3-(azetidine-1-carbonyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-(azetidine-1-carbonyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-(azetidine-1-carbonyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](CO)[C@@H](C(=O)N2CCC2)C1.
What is the InChIKey of tert-butyl (3R,4R)-3-(azetidine-1-carbonyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is DTYPHHNGIFHOSG-MNOVXSKESA-N. The full InChI is InChI=1S/C14H24N2O4/c1-14(2,3)20-13(19)16-7-10(9-17)11(8-16)12(18)15-5-4-6-15/h10-11,17H,4-9H2,1-3H3/t10-,11+/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-(azetidine-1-carbonyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (3R,4R)-3-(azetidine-1-carbonyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 284.36 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-(azetidine-1-carbonyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 130203575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).