tert-butyl N-[[(3R)-1-[(2R)-2-methoxy-2-phenylacetyl]pyrrolidin-3-yl]methyl]carbamate

C19H28N2O4 — CID 96548733

IUPACtert-butyl N-[[(3R)-1-[(2R)-2-methoxy-2-phenylacetyl]pyrrolidin-3-yl]methyl]carbamate
SMILESCO[C@@H](C(=O)N1CC[C@H](CNC(=O)OC(C)(C)C)C1)c1ccccc1
InChIInChI=1S/C19H28N2O4/c1-19(2,3)25-18(23)20-12-14-10-11-21(13-14)17(22)16(24-4)15-8-6-5-7-9-15/h5-9,14,16H,10-13H2,1-4H3,(H,20,23)/t14-,16-/m1/s1
InChIKeyILNYAZQRINBKAC-GDBMZVCRSA-N
MW348.44 g/mol
LogP2.75
Rot. Bonds5

About tert-butyl N-[[(3R)-1-[(2R)-2-methoxy-2-phenylacetyl]pyrrolidin-3-yl]methyl]carbamate

tert-butyl N-[[(3R)-1-[(2R)-2-methoxy-2-phenylacetyl]pyrrolidin-3-yl]methyl]carbamate (PubChem CID 96548733) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is tert-butyl N-[[(3R)-1-[(2R)-2-methoxy-2-phenylacetyl]pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3R)-1-[(2R)-2-methoxy-2-phenylacetyl]pyrrolidin-3-yl]methyl]carbamate
PubChem CID96548733
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Nametert-butyl N-[[(3R)-1-[(2R)-2-methoxy-2-phenylacetyl]pyrrolidin-3-yl]methyl]carbamate
SMILESCO[C@@H](C(=O)N1CC[C@H](CNC(=O)OC(C)(C)C)C1)c1ccccc1
InChIInChI=1S/C19H28N2O4/c1-19(2,3)25-18(23)20-12-14-10-11-21(13-14)17(22)16(24-4)15-8-6-5-7-9-15/h5-9,14,16H,10-13H2,1-4H3,(H,20,23)/t14-,16-/m1/s1
InChIKeyILNYAZQRINBKAC-GDBMZVCRSA-N
XLogP2.75
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[[1-(1-benzhydrylazetidin-3-yl)piperidin-4-yl]methyl]carbamate
CID 91581752
1-[(3R)-3-aminopyrrolidin-1-yl]-2-methoxy-2-phenylethanone;hydrochloride
CID 119413072
methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate
CID 170984745
tert-butyl N-[3-[[1-(2,2-diphenylacetyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919219
tert-butyl N-[(1-acetylpyrrolidin-3-yl)methyl]carbamate
CID 86648179
(2S)-1-[(3S,4S)-4-tert-butyl-3-hydroxypiperidin-1-yl]-2-methoxy-2-phenylethanone
CID 98856814
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methoxy-2-phenylethanone
CID 66291678
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methoxy-2-phenylethanone
CID 79030711
methyl 1-(2-methoxy-2-phenylacetyl)pyrrolidine-3-carboxylate
CID 112733867
tert-butyl N-[[1-(4-oxo-4-phenylbutanoyl)piperidin-4-yl]methyl]carbamate
CID 47089866
1-(4-amino-3-methylpiperidin-1-yl)-2-methoxy-2-phenylethanone;hydrochloride
CID 119592553
tert-butyl N-[[(3R)-1-(1H-indole-2-carbonyl)pyrrolidin-3-yl]methyl]carbamate
CID 96548725

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3R)-1-[(2R)-2-methoxy-2-phenylacetyl]pyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(3R)-1-[(2R)-2-methoxy-2-phenylacetyl]pyrrolidin-3-yl]methyl]carbamate (CID 96548733) is tert-butyl N-[[(3R)-1-[(2R)-2-methoxy-2-phenylacetyl]pyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3R)-1-[(2R)-2-methoxy-2-phenylacetyl]pyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3R)-1-[(2R)-2-methoxy-2-phenylacetyl]pyrrolidin-3-yl]methyl]carbamate is CO[C@@H](C(=O)N1CC[C@H](CNC(=O)OC(C)(C)C)C1)c1ccccc1.
What is the InChIKey of tert-butyl N-[[(3R)-1-[(2R)-2-methoxy-2-phenylacetyl]pyrrolidin-3-yl]methyl]carbamate?
The InChIKey is ILNYAZQRINBKAC-GDBMZVCRSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-19(2,3)25-18(23)20-12-14-10-11-21(13-14)17(22)16(24-4)15-8-6-5-7-9-15/h5-9,14,16H,10-13H2,1-4H3,(H,20,23)/t14-,16-/m1/s1.
What are the key properties of tert-butyl N-[[(3R)-1-[(2R)-2-methoxy-2-phenylacetyl]pyrrolidin-3-yl]methyl]carbamate?
tert-butyl N-[[(3R)-1-[(2R)-2-methoxy-2-phenylacetyl]pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 348.44 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3R)-1-[(2R)-2-methoxy-2-phenylacetyl]pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 96548733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).