tert-butyl [(1R,2S,3S)-1-methoxy-3-methyl-2-[methyl(methylaminomethyl)amino]pentyl] carbonate

C15H32N2O4 — CID 135297171

IUPACtert-butyl [(1R,2S,3S)-1-methoxy-3-methyl-2-[methyl(methylaminomethyl)amino]pentyl] carbonate
SMILESCC[C@H](C)[C@@H]([C@H](OC)OC(=O)OC(C)(C)C)N(C)CNC
InChIInChI=1S/C15H32N2O4/c1-9-11(2)12(17(7)10-16-6)13(19-8)20-14(18)21-15(3,4)5/h11-13,16H,9-10H2,1-8H3/t11-,12-,13+/m0/s1
InChIKeyMXLMGRWQGOUXPE-RWMBFGLXSA-N
MW304.43 g/mol
LogP2.43
Rot. Bonds8

About tert-butyl [(1R,2S,3S)-1-methoxy-3-methyl-2-[methyl(methylaminomethyl)amino]pentyl] carbonate

tert-butyl [(1R,2S,3S)-1-methoxy-3-methyl-2-[methyl(methylaminomethyl)amino]pentyl] carbonate (PubChem CID 135297171) has the molecular formula C15H32N2O4 and a molecular weight of 304.43 g/mol. Its IUPAC name is tert-butyl [(1R,2S,3S)-1-methoxy-3-methyl-2-[methyl(methylaminomethyl)amino]pentyl] carbonate.

Molecular Properties

Compound Nametert-butyl [(1R,2S,3S)-1-methoxy-3-methyl-2-[methyl(methylaminomethyl)amino]pentyl] carbonate
PubChem CID135297171
Molecular FormulaC15H32N2O4
Molecular Weight304.43 g/mol
Exact Mass304.24
IUPAC Nametert-butyl [(1R,2S,3S)-1-methoxy-3-methyl-2-[methyl(methylaminomethyl)amino]pentyl] carbonate
SMILESCC[C@H](C)[C@@H]([C@H](OC)OC(=O)OC(C)(C)C)N(C)CNC
InChIInChI=1S/C15H32N2O4/c1-9-11(2)12(17(7)10-16-6)13(19-8)20-14(18)21-15(3,4)5/h11-13,16H,9-10H2,1-8H3/t11-,12-,13+/m0/s1
InChIKeyMXLMGRWQGOUXPE-RWMBFGLXSA-N
XLogP2.43
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-methylpentan-2-yl carbonate
CID 129191727
9H-fluoren-9-ylmethyl (3S)-3-[[(1R,2S,3S)-1-carboxyoxy-1-methoxy-3-methylpentan-2-yl]-methylcarbamoyl]-4-methylpentanoate;9H-fluoren-9-ylmethyl (3S)-3-[[(1R,2S,3S)-1-methoxy-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyloxy]pentan-2-yl]-methylcarbamoyl]-4-methylpentanoate
CID 159867098
tert-butyl pentan-3-yl carbonate
CID 88907075
tert-butyl (3R,4S,5S)-4-[chloro(methyl)amino]-3-methoxy-5-methylheptanoate
CID 89318075
tert-butyl 3-methylhexan-2-yl carbonate
CID 130432376
ethyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanoate
CID 118543734
methyl (3R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
CID 10659864
tert-butyl N-methyl-N-pentan-3-ylcarbamate
CID 63787817
tert-butyl N-[3-ethyl-5-(methylamino)pentyl]carbamate
CID 89229854
methyl (2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpentanoate
CID 101154678
tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoate
CID 142406782
[4-[1,1-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl] tert-butyl carbonate;2-methoxybutane
CID 161066558

Frequently Asked Questions

What is the IUPAC name of tert-butyl [(1R,2S,3S)-1-methoxy-3-methyl-2-[methyl(methylaminomethyl)amino]pentyl] carbonate?
The IUPAC name of tert-butyl [(1R,2S,3S)-1-methoxy-3-methyl-2-[methyl(methylaminomethyl)amino]pentyl] carbonate (CID 135297171) is tert-butyl [(1R,2S,3S)-1-methoxy-3-methyl-2-[methyl(methylaminomethyl)amino]pentyl] carbonate.
What is the SMILES notation for tert-butyl [(1R,2S,3S)-1-methoxy-3-methyl-2-[methyl(methylaminomethyl)amino]pentyl] carbonate?
The canonical SMILES for tert-butyl [(1R,2S,3S)-1-methoxy-3-methyl-2-[methyl(methylaminomethyl)amino]pentyl] carbonate is CC[C@H](C)[C@@H]([C@H](OC)OC(=O)OC(C)(C)C)N(C)CNC.
What is the InChIKey of tert-butyl [(1R,2S,3S)-1-methoxy-3-methyl-2-[methyl(methylaminomethyl)amino]pentyl] carbonate?
The InChIKey is MXLMGRWQGOUXPE-RWMBFGLXSA-N. The full InChI is InChI=1S/C15H32N2O4/c1-9-11(2)12(17(7)10-16-6)13(19-8)20-14(18)21-15(3,4)5/h11-13,16H,9-10H2,1-8H3/t11-,12-,13+/m0/s1.
What are the key properties of tert-butyl [(1R,2S,3S)-1-methoxy-3-methyl-2-[methyl(methylaminomethyl)amino]pentyl] carbonate?
tert-butyl [(1R,2S,3S)-1-methoxy-3-methyl-2-[methyl(methylaminomethyl)amino]pentyl] carbonate has a molecular weight of 304.43 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(1R,2S,3S)-1-methoxy-3-methyl-2-[methyl(methylaminomethyl)amino]pentyl] carbonate is sourced from PubChem (CID 135297171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).