tert-butyl (4S)-3-(1,1-difluoropropan-2-ylamino)-4-methoxypyrrolidine-1-carboxylate

C13H24F2N2O3 — CID 107244856

IUPACtert-butyl (4S)-3-(1,1-difluoropropan-2-ylamino)-4-methoxypyrrolidine-1-carboxylate
SMILESCO[C@H]1CN(C(=O)OC(C)(C)C)CC1NC(C)C(F)F
InChIInChI=1S/C13H24F2N2O3/c1-8(11(14)15)16-9-6-17(7-10(9)19-5)12(18)20-13(2,3)4/h8-11,16H,6-7H2,1-5H3/t8?,9?,10-/m0/s1
InChIKeyCMZCBVACXFXYGU-RTBKNWGFSA-N
MW294.34 g/mol
LogP1.86
Rot. Bonds4

About tert-butyl (4S)-3-(1,1-difluoropropan-2-ylamino)-4-methoxypyrrolidine-1-carboxylate

tert-butyl (4S)-3-(1,1-difluoropropan-2-ylamino)-4-methoxypyrrolidine-1-carboxylate (PubChem CID 107244856) has the molecular formula C13H24F2N2O3 and a molecular weight of 294.34 g/mol. Its IUPAC name is tert-butyl (4S)-3-(1,1-difluoropropan-2-ylamino)-4-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-3-(1,1-difluoropropan-2-ylamino)-4-methoxypyrrolidine-1-carboxylate
PubChem CID107244856
Molecular FormulaC13H24F2N2O3
Molecular Weight294.34 g/mol
Exact Mass294.18
IUPAC Nametert-butyl (4S)-3-(1,1-difluoropropan-2-ylamino)-4-methoxypyrrolidine-1-carboxylate
SMILESCO[C@H]1CN(C(=O)OC(C)(C)C)CC1NC(C)C(F)F
InChIInChI=1S/C13H24F2N2O3/c1-8(11(14)15)16-9-6-17(7-10(9)19-5)12(18)20-13(2,3)4/h8-11,16H,6-7H2,1-5H3/t8?,9?,10-/m0/s1
InChIKeyCMZCBVACXFXYGU-RTBKNWGFSA-N
XLogP1.86
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (4S)-3-(1-cyclopropylethylamino)-4-methoxypyrrolidine-1-carboxylate
CID 103904518
tert-butyl (3S)-3-methoxy-4-(pentan-2-ylamino)pyrrolidine-1-carboxylate
CID 103904510
tert-butyl (3R,4R)-3-methoxy-4-(methylamino)pyrrolidine-1-carboxylate
CID 98008324
tert-butyl (3S)-3-methoxy-4-(4-methoxybutan-2-ylamino)pyrrolidine-1-carboxylate
CID 103843166
tert-butyl 6-(1,1-difluoropropan-2-ylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238572
tert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 57078219
tert-butyl (4S)-3-(heptan-3-ylamino)-4-methoxypyrrolidine-1-carboxylate
CID 107244773
tert-butyl (3S)-3-methoxy-4-(2-methylpentylamino)pyrrolidine-1-carboxylate
CID 103923837
tert-butyl (3S)-3-methoxy-4-[1-(oxolan-3-yl)ethylamino]pyrrolidine-1-carboxylate
CID 103904528
tert-butyl (4S)-3-(cyclopentylamino)-4-methoxypyrrolidine-1-carboxylate
CID 103845392
tert-butyl (3R,4S)-3-(ethylcarbamoylamino)-4-methoxypyrrolidine-1-carboxylate
CID 167357023
tert-butyl (4S)-3-[(4-aminocyclohexyl)amino]-4-methoxypyrrolidine-1-carboxylate
CID 107244847

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-3-(1,1-difluoropropan-2-ylamino)-4-methoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-3-(1,1-difluoropropan-2-ylamino)-4-methoxypyrrolidine-1-carboxylate (CID 107244856) is tert-butyl (4S)-3-(1,1-difluoropropan-2-ylamino)-4-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-3-(1,1-difluoropropan-2-ylamino)-4-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-3-(1,1-difluoropropan-2-ylamino)-4-methoxypyrrolidine-1-carboxylate is CO[C@H]1CN(C(=O)OC(C)(C)C)CC1NC(C)C(F)F.
What is the InChIKey of tert-butyl (4S)-3-(1,1-difluoropropan-2-ylamino)-4-methoxypyrrolidine-1-carboxylate?
The InChIKey is CMZCBVACXFXYGU-RTBKNWGFSA-N. The full InChI is InChI=1S/C13H24F2N2O3/c1-8(11(14)15)16-9-6-17(7-10(9)19-5)12(18)20-13(2,3)4/h8-11,16H,6-7H2,1-5H3/t8?,9?,10-/m0/s1.
What are the key properties of tert-butyl (4S)-3-(1,1-difluoropropan-2-ylamino)-4-methoxypyrrolidine-1-carboxylate?
tert-butyl (4S)-3-(1,1-difluoropropan-2-ylamino)-4-methoxypyrrolidine-1-carboxylate has a molecular weight of 294.34 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-3-(1,1-difluoropropan-2-ylamino)-4-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 107244856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).