tert-butyl 3-[[1-(hydroxymethyl)cyclohexyl]methylamino]propanoate

C15H29NO3 — CID 103263101

IUPACtert-butyl 3-[[1-(hydroxymethyl)cyclohexyl]methylamino]propanoate
SMILESCC(C)(C)OC(=O)CCNCC1(CO)CCCCC1
InChIInChI=1S/C15H29NO3/c1-14(2,3)19-13(18)7-10-16-11-15(12-17)8-5-4-6-9-15/h16-17H,4-12H2,1-3H3
InChIKeyFJKVPCGAZTZQOX-UHFFFAOYSA-N
MW271.40 g/mol
LogP2.25
Rot. Bonds6

About tert-butyl 3-[[1-(hydroxymethyl)cyclohexyl]methylamino]propanoate

tert-butyl 3-[[1-(hydroxymethyl)cyclohexyl]methylamino]propanoate (PubChem CID 103263101) has the molecular formula C15H29NO3 and a molecular weight of 271.40 g/mol. Its IUPAC name is tert-butyl 3-[[1-(hydroxymethyl)cyclohexyl]methylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[1-(hydroxymethyl)cyclohexyl]methylamino]propanoate
PubChem CID103263101
Molecular FormulaC15H29NO3
Molecular Weight271.40 g/mol
Exact Mass271.21
IUPAC Nametert-butyl 3-[[1-(hydroxymethyl)cyclohexyl]methylamino]propanoate
SMILESCC(C)(C)OC(=O)CCNCC1(CO)CCCCC1
InChIInChI=1S/C15H29NO3/c1-14(2,3)19-13(18)7-10-16-11-15(12-17)8-5-4-6-9-15/h16-17H,4-12H2,1-3H3
InChIKeyFJKVPCGAZTZQOX-UHFFFAOYSA-N
XLogP2.25
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[[1-(hydroxymethyl)cyclopentyl]methylamino]propyl]carbamate
CID 115358654
tert-butyl N-[2-[[1-(hydroxymethyl)cyclohexyl]methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245582
tert-butyl 3-[[1-(hydroxymethyl)cyclohexyl]amino]propanoate
CID 103249148
[1-[[2-[(2-methylpropan-2-yl)oxy]ethylamino]methyl]cyclohexyl]methanol
CID 113359626
tert-butyl 2-[1-[(2-sulfanylethylamino)methyl]cyclohexyl]acetate;2-[1-[(2-sulfanylethylamino)methyl]cyclohexyl]acetic acid
CID 159848608
tert-butyl N-[2-[[1-(hydroxymethyl)cyclopropyl]methylamino]ethyl]carbamate
CID 115671394
methyl 2-[[1-(hydroxymethyl)cyclohexyl]methylamino]acetate
CID 81411374
ethyl 3-[[1-(hydroxymethyl)cyclopropyl]methylamino]propanoate
CID 115454884
tert-butyl N-[[2-(hydroxymethyl)spiro[3.3]heptan-2-yl]methyl]carbamate
CID 121207999
methyl 2-[[1-(hydroxymethyl)cyclopentyl]methylamino]acetate
CID 115359540
tert-butyl N-[1-[[1-(hydroxymethyl)cyclohexyl]methylamino]butan-2-yl]carbamate
CID 107250152
5-[[1-(hydroxymethyl)cyclohexyl]methylamino]pentanoic acid
CID 103263075

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-(hydroxymethyl)cyclohexyl]methylamino]propanoate?
The IUPAC name of tert-butyl 3-[[1-(hydroxymethyl)cyclohexyl]methylamino]propanoate (CID 103263101) is tert-butyl 3-[[1-(hydroxymethyl)cyclohexyl]methylamino]propanoate.
What is the SMILES notation for tert-butyl 3-[[1-(hydroxymethyl)cyclohexyl]methylamino]propanoate?
The canonical SMILES for tert-butyl 3-[[1-(hydroxymethyl)cyclohexyl]methylamino]propanoate is CC(C)(C)OC(=O)CCNCC1(CO)CCCCC1.
What is the InChIKey of tert-butyl 3-[[1-(hydroxymethyl)cyclohexyl]methylamino]propanoate?
The InChIKey is FJKVPCGAZTZQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO3/c1-14(2,3)19-13(18)7-10-16-11-15(12-17)8-5-4-6-9-15/h16-17H,4-12H2,1-3H3.
What are the key properties of tert-butyl 3-[[1-(hydroxymethyl)cyclohexyl]methylamino]propanoate?
tert-butyl 3-[[1-(hydroxymethyl)cyclohexyl]methylamino]propanoate has a molecular weight of 271.40 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[1-(hydroxymethyl)cyclohexyl]methylamino]propanoate is sourced from PubChem (CID 103263101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).