tert-butyl (3R)-3-[(4-methoxyphenyl)methylamino]heptanoate

C19H31NO3 — CID 132553326

IUPACtert-butyl (3R)-3-[(4-methoxyphenyl)methylamino]heptanoate
SMILESCCCC[C@H](CC(=O)OC(C)(C)C)NCc1ccc(OC)cc1
InChIInChI=1S/C19H31NO3/c1-6-7-8-16(13-18(21)23-19(2,3)4)20-14-15-9-11-17(22-5)12-10-15/h9-12,16,20H,6-8,13-14H2,1-5H3/t16-/m1/s1
InChIKeyIMHLEAGVEXOISR-MRXNPFEDSA-N
MW321.46 g/mol
LogP4.08
Rot. Bonds9

About tert-butyl (3R)-3-[(4-methoxyphenyl)methylamino]heptanoate

tert-butyl (3R)-3-[(4-methoxyphenyl)methylamino]heptanoate (PubChem CID 132553326) has the molecular formula C19H31NO3 and a molecular weight of 321.46 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(4-methoxyphenyl)methylamino]heptanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(4-methoxyphenyl)methylamino]heptanoate
PubChem CID132553326
Molecular FormulaC19H31NO3
Molecular Weight321.46 g/mol
Exact Mass321.23
IUPAC Nametert-butyl (3R)-3-[(4-methoxyphenyl)methylamino]heptanoate
SMILESCCCC[C@H](CC(=O)OC(C)(C)C)NCc1ccc(OC)cc1
InChIInChI=1S/C19H31NO3/c1-6-7-8-16(13-18(21)23-19(2,3)4)20-14-15-9-11-17(22-5)12-10-15/h9-12,16,20H,6-8,13-14H2,1-5H3/t16-/m1/s1
InChIKeyIMHLEAGVEXOISR-MRXNPFEDSA-N
XLogP4.08
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-methoxyphenyl)methyl]hexan-2-amine
CID 43760039
tert-butyl (2S)-4-amino-2-[(4-methoxyphenyl)methylamino]-4-oxobutanoate
CID 165073199
tert-butyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-methylbutanoate
CID 71918080
tert-butyl N-[[4-[(hexan-2-ylamino)methyl]phenyl]methyl]carbamate
CID 107244289
tert-butyl (2S)-3-(4-hydroxyphenyl)-2-[(4-methoxyphenyl)methylamino]propanoate
CID 178183360
3-[(4-methoxyphenyl)methylamino]pentan-1-ol
CID 111449217
methyl (3S)-3-[(4-methoxyphenyl)methylamino]butanoate
CID 93105717
methyl (3R)-3-[(4-methoxyphenyl)methylamino]butanoate
CID 93105718
tert-butyl 3-(4-methoxyphenyl)propanoate
CID 63896650
tert-butyl N-[2-[(6-methyl-3-pyridinyl)methylamino]hexyl]carbamate
CID 104756511
2-[4-[(octan-4-ylamino)methyl]phenoxy]acetamide
CID 103729306
methyl (3S)-4-[4-(4-methoxyphenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 101408029

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(4-methoxyphenyl)methylamino]heptanoate?
The IUPAC name of tert-butyl (3R)-3-[(4-methoxyphenyl)methylamino]heptanoate (CID 132553326) is tert-butyl (3R)-3-[(4-methoxyphenyl)methylamino]heptanoate.
What is the SMILES notation for tert-butyl (3R)-3-[(4-methoxyphenyl)methylamino]heptanoate?
The canonical SMILES for tert-butyl (3R)-3-[(4-methoxyphenyl)methylamino]heptanoate is CCCC[C@H](CC(=O)OC(C)(C)C)NCc1ccc(OC)cc1.
What is the InChIKey of tert-butyl (3R)-3-[(4-methoxyphenyl)methylamino]heptanoate?
The InChIKey is IMHLEAGVEXOISR-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H31NO3/c1-6-7-8-16(13-18(21)23-19(2,3)4)20-14-15-9-11-17(22-5)12-10-15/h9-12,16,20H,6-8,13-14H2,1-5H3/t16-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(4-methoxyphenyl)methylamino]heptanoate?
tert-butyl (3R)-3-[(4-methoxyphenyl)methylamino]heptanoate has a molecular weight of 321.46 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(4-methoxyphenyl)methylamino]heptanoate is sourced from PubChem (CID 132553326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).