tert-butyl N-[[(3S,4S)-1-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-3-yl]methyl]carbamate

C17H33N3O4 — CID 54019043

IUPACtert-butyl N-[[(3S,4S)-1-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-3-yl]methyl]carbamate
SMILESCN1C[C@H](CNC(=O)OC(C)(C)C)[C@@H](CNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H33N3O4/c1-16(2,3)23-14(21)18-8-12-10-20(7)11-13(12)9-19-15(22)24-17(4,5)6/h12-13H,8-11H2,1-7H3,(H,18,21)(H,19,22)/t12-,13-/m0/s1
InChIKeyKXQFULJMRNSJRA-STQMWFEESA-N
MW343.47 g/mol
LogP2.21
Rot. Bonds4

About tert-butyl N-[[(3S,4S)-1-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-3-yl]methyl]carbamate

tert-butyl N-[[(3S,4S)-1-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-3-yl]methyl]carbamate (PubChem CID 54019043) has the molecular formula C17H33N3O4 and a molecular weight of 343.47 g/mol. Its IUPAC name is tert-butyl N-[[(3S,4S)-1-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3S,4S)-1-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-3-yl]methyl]carbamate
PubChem CID54019043
Molecular FormulaC17H33N3O4
Molecular Weight343.47 g/mol
Exact Mass343.25
IUPAC Nametert-butyl N-[[(3S,4S)-1-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-3-yl]methyl]carbamate
SMILESCN1C[C@H](CNC(=O)OC(C)(C)C)[C@@H](CNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H33N3O4/c1-16(2,3)23-14(21)18-8-12-10-20(7)11-13(12)9-19-15(22)24-17(4,5)6/h12-13H,8-11H2,1-7H3,(H,18,21)(H,19,22)/t12-,13-/m0/s1
InChIKeyKXQFULJMRNSJRA-STQMWFEESA-N
XLogP2.21
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3S,4S)-1-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(3S,4S)-1-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-3-yl]methyl]carbamate (CID 54019043) is tert-butyl N-[[(3S,4S)-1-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3S,4S)-1-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3S,4S)-1-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-3-yl]methyl]carbamate is CN1C[C@H](CNC(=O)OC(C)(C)C)[C@@H](CNC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[[(3S,4S)-1-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-3-yl]methyl]carbamate?
The InChIKey is KXQFULJMRNSJRA-STQMWFEESA-N. The full InChI is InChI=1S/C17H33N3O4/c1-16(2,3)23-14(21)18-8-12-10-20(7)11-13(12)9-19-15(22)24-17(4,5)6/h12-13H,8-11H2,1-7H3,(H,18,21)(H,19,22)/t12-,13-/m0/s1.
What are the key properties of tert-butyl N-[[(3S,4S)-1-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-3-yl]methyl]carbamate?
tert-butyl N-[[(3S,4S)-1-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 343.47 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3S,4S)-1-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 54019043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).