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

C16H31N3O4 — CID 54508175

IUPACtert-butyl N-[[(3R,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1CNC[C@@H]1CNC(=O)OC(C)(C)C
InChIInChI=1S/C16H31N3O4/c1-15(2,3)22-13(20)18-9-11-7-17-8-12(11)10-19-14(21)23-16(4,5)6/h11-12,17H,7-10H2,1-6H3,(H,18,20)(H,19,21)/t11-,12-/m1/s1
InChIKeyYHETUMCLBDCMHI-VXGBXAGGSA-N
MW329.44 g/mol
LogP1.87
Rot. Bonds4

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

tert-butyl N-[[(3R,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-3-yl]methyl]carbamate (PubChem CID 54508175) has the molecular formula C16H31N3O4 and a molecular weight of 329.44 g/mol. Its IUPAC name is tert-butyl N-[[(3R,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3R,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-3-yl]methyl]carbamate
PubChem CID54508175
Molecular FormulaC16H31N3O4
Molecular Weight329.44 g/mol
Exact Mass329.23
IUPAC Nametert-butyl N-[[(3R,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1CNC[C@@H]1CNC(=O)OC(C)(C)C
InChIInChI=1S/C16H31N3O4/c1-15(2,3)22-13(20)18-9-11-7-17-8-12(11)10-19-14(21)23-16(4,5)6/h11-12,17H,7-10H2,1-6H3,(H,18,20)(H,19,21)/t11-,12-/m1/s1
InChIKeyYHETUMCLBDCMHI-VXGBXAGGSA-N
XLogP1.87
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[[(3R,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-3-yl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(4-propylpyrrolidin-3-yl)methyl]carbamate
CID 84801698
tert-butyl N-[[4-(difluoromethyl)pyrrolidin-3-yl]methyl]carbamate
CID 130800949
tert-butyl N-[(4-phenylpyrrolidin-3-yl)methyl]carbamate
CID 53439169
tert-butyl N-[[(3S,4S)-4-(trifluoromethyl)piperidin-3-yl]methyl]carbamate
CID 125424383
tert-butyl N-(aziridin-2-ylmethyl)carbamate
CID 87499538
tert-butyl N-[[(1R,2R)-2-fluorocyclopropyl]methyl]carbamate
CID 178194635
tert-butyl N-[(4-cyclopentylpiperidin-3-yl)methyl]carbamate
CID 84812476
tert-butyl N-[[(3R,4S)-3-(trifluoromethyl)piperidin-4-yl]methyl]carbamate
CID 124634256
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
tert-butyl N-[[(1R,4S,5S)-2-azabicyclo[2.2.1]heptan-5-yl]methyl]carbamate
CID 170897306
tert-butyl N-[[(1R,2S)-2-acetylcyclopropyl]methyl]carbamate
CID 143403345
tert-butyl N-[[(3S,5R)-5-methylpiperidin-3-yl]methyl]carbamate
CID 97007606

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3R,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(3R,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-3-yl]methyl]carbamate (CID 54508175) is tert-butyl N-[[(3R,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3R,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3R,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@H]1CNC[C@@H]1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[(3R,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-3-yl]methyl]carbamate?
The InChIKey is YHETUMCLBDCMHI-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H31N3O4/c1-15(2,3)22-13(20)18-9-11-7-17-8-12(11)10-19-14(21)23-16(4,5)6/h11-12,17H,7-10H2,1-6H3,(H,18,20)(H,19,21)/t11-,12-/m1/s1.
What are the key properties of tert-butyl N-[[(3R,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-3-yl]methyl]carbamate?
tert-butyl N-[[(3R,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 329.44 g/mol, XLogP of 1.87, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3R,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 54508175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).