tert-butyl (3R)-3-(oxan-4-ylcarbamoylamino)pyrrolidine-1-carboxylate

C15H27N3O4 — CID 97212425

IUPACtert-butyl (3R)-3-(oxan-4-ylcarbamoylamino)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](NC(=O)NC2CCOCC2)C1
InChIInChI=1S/C15H27N3O4/c1-15(2,3)22-14(20)18-7-4-12(10-18)17-13(19)16-11-5-8-21-9-6-11/h11-12H,4-10H2,1-3H3,(H2,16,17,19)/t12-/m1/s1
InChIKeyIGHGGIVICDLGAF-GFCCVEGCSA-N
MW313.40 g/mol
LogP1.47
Rot. Bonds2

About tert-butyl (3R)-3-(oxan-4-ylcarbamoylamino)pyrrolidine-1-carboxylate

tert-butyl (3R)-3-(oxan-4-ylcarbamoylamino)pyrrolidine-1-carboxylate (PubChem CID 97212425) has the molecular formula C15H27N3O4 and a molecular weight of 313.40 g/mol. Its IUPAC name is tert-butyl (3R)-3-(oxan-4-ylcarbamoylamino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(oxan-4-ylcarbamoylamino)pyrrolidine-1-carboxylate
PubChem CID97212425
Molecular FormulaC15H27N3O4
Molecular Weight313.40 g/mol
Exact Mass313.20
IUPAC Nametert-butyl (3R)-3-(oxan-4-ylcarbamoylamino)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](NC(=O)NC2CCOCC2)C1
InChIInChI=1S/C15H27N3O4/c1-15(2,3)22-14(20)18-7-4-12(10-18)17-13(19)16-11-5-8-21-9-6-11/h11-12H,4-10H2,1-3H3,(H2,16,17,19)/t12-/m1/s1
InChIKeyIGHGGIVICDLGAF-GFCCVEGCSA-N
XLogP1.47
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[1-(oxan-4-yl)ethylamino]pyrrolidine-1-carboxylate
CID 103783530
tert-butyl (3R)-3-(oxane-4-carbonylamino)piperidine-1-carboxylate
CID 53256460
tert-butyl 3-(2,2-dimethylpropanoylamino)pyrrolidine-1-carboxylate
CID 171505314
tert-butyl 3-[2-(oxan-4-yl)ethylamino]pyrrolidine-1-carboxylate
CID 167013141
tert-butyl (3R)-3-[(oxan-4-ylamino)methyl]pyrrolidine-1-carboxylate
CID 68999639
tert-butyl (3S)-3-(dimethylcarbamoylamino)pyrrolidine-1-carboxylate
CID 129379096
1-(1-acetylpiperidin-4-yl)-3-(oxan-4-yl)urea
CID 25073596
tert-butyl 3-[2-(oxan-4-ylamino)ethyl]pyrrolidine-1-carboxylate
CID 103699268
tert-butyl 3-(2-ethylbutanoylamino)pyrrolidine-1-carboxylate;ethane
CID 145162230
tert-butyl (3R)-3-[(N'-methylcarbamimidoyl)amino]pyrrolidine-1-carboxylate
CID 167022048
tert-butyl 3-(morpholine-4-carbonylamino)azetidine-1-carboxylate
CID 171991186
tert-butyl (3S)-3-(oxan-4-ylmethylamino)piperidine-1-carboxylate
CID 84592299

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(oxan-4-ylcarbamoylamino)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(oxan-4-ylcarbamoylamino)pyrrolidine-1-carboxylate (CID 97212425) is tert-butyl (3R)-3-(oxan-4-ylcarbamoylamino)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(oxan-4-ylcarbamoylamino)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(oxan-4-ylcarbamoylamino)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](NC(=O)NC2CCOCC2)C1.
What is the InChIKey of tert-butyl (3R)-3-(oxan-4-ylcarbamoylamino)pyrrolidine-1-carboxylate?
The InChIKey is IGHGGIVICDLGAF-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H27N3O4/c1-15(2,3)22-14(20)18-7-4-12(10-18)17-13(19)16-11-5-8-21-9-6-11/h11-12H,4-10H2,1-3H3,(H2,16,17,19)/t12-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(oxan-4-ylcarbamoylamino)pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-(oxan-4-ylcarbamoylamino)pyrrolidine-1-carboxylate has a molecular weight of 313.40 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(oxan-4-ylcarbamoylamino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 97212425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).