tert-butyl (3S)-3-[[(3R)-oxolan-3-yl]amino]pyrrolidine-1-carboxylate

C13H24N2O3 — CID 86609372

IUPACtert-butyl (3S)-3-[[(3R)-oxolan-3-yl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](N[C@@H]2CCOC2)C1
InChIInChI=1S/C13H24N2O3/c1-13(2,3)18-12(16)15-6-4-10(8-15)14-11-5-7-17-9-11/h10-11,14H,4-9H2,1-3H3/t10-,11+/m0/s1
InChIKeyCLKZPSGHSZCMGC-WDEREUQCSA-N
MW256.35 g/mol
LogP1.37
Rot. Bonds2

About tert-butyl (3S)-3-[[(3R)-oxolan-3-yl]amino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[(3R)-oxolan-3-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 86609372) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(3R)-oxolan-3-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[(3R)-oxolan-3-yl]amino]pyrrolidine-1-carboxylate
PubChem CID86609372
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Nametert-butyl (3S)-3-[[(3R)-oxolan-3-yl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](N[C@@H]2CCOC2)C1
InChIInChI=1S/C13H24N2O3/c1-13(2,3)18-12(16)15-6-4-10(8-15)14-11-5-7-17-9-11/h10-11,14H,4-9H2,1-3H3/t10-,11+/m0/s1
InChIKeyCLKZPSGHSZCMGC-WDEREUQCSA-N
XLogP1.37
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

rac-tert-butyl N-[(3R,4S)-4-aminooxolan-3-yl]carbamate
CID 76850218
tert-butyl ((3R,4S)-4-aminotetrahydrofuran-3-yl)carbamate
CID 90436776
rac-tert-butyl (3R,4S)-3-amino-4-methoxypyrrolidine-1-carboxylate
CID 11820622
rac-tert-butyl N-[(3R,4S)-4-methoxypyrrolidin-3-yl]carbamate
CID 15069970
rac-tert-butyl N-[(3R,4R)-4-methoxypyrrolidin-3-yl]carbamate
CID 15069971
rel-1,1-Dimethylethyl (3R,4R)-3-amino-4-methoxy-1-pyrrolidinecarboxylate
CID 16227912
rac-tert-butyl (4aR,7aS)-octahydropyrrolo[3,4-b]morpholine-6-carboxylate
CID 22875335
tert-butyl N-(azetidin-3-yl)-N-(oxolan-3-yl)carbamate
CID 67189658
tert-butyl N-(2-hydroxyethyl)-N-(pyrrolidin-3-yl)carbamate
CID 67232756
rac-tert-butyl (3aR,6aS)-2-oxo-hexahydro-2H-pyrrolo(3,4-d)(1,3)oxazole-5-carboxylate
CID 67312106
rac-tert-butyl (4aR,7aR)-octahydropyrrolo[3,4-b]morpholine-6-carboxylate
CID 67991858
rac-tert-butyl (4aR,7aS)-octahydropyrrolo[3,4-b][1,4]oxazine-4-carboxylate
CID 75531151

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(3R)-oxolan-3-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[(3R)-oxolan-3-yl]amino]pyrrolidine-1-carboxylate (CID 86609372) is tert-butyl (3S)-3-[[(3R)-oxolan-3-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[(3R)-oxolan-3-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[(3R)-oxolan-3-yl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](N[C@@H]2CCOC2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[(3R)-oxolan-3-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is CLKZPSGHSZCMGC-WDEREUQCSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-13(2,3)18-12(16)15-6-4-10(8-15)14-11-5-7-17-9-11/h10-11,14H,4-9H2,1-3H3/t10-,11+/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[(3R)-oxolan-3-yl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[(3R)-oxolan-3-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 256.35 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[(3R)-oxolan-3-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 86609372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).