tert-butyl N-(4-aminobutyl)carbamate;2-[4-(hydroxymethyl)phenoxy]acetic acid

C18H30N2O6 — CID 135207377

IUPACtert-butyl N-(4-aminobutyl)carbamate;2-[4-(hydroxymethyl)phenoxy]acetic acid
SMILESCC(C)(C)OC(=O)NCCCCN.O=C(O)COc1ccc(CO)cc1
InChIInChI=1S/C9H20N2O2.C9H10O4/c1-9(2,3)13-8(12)11-7-5-4-6-10;10-5-7-1-3-8(4-2-7)13-6-9(11)12/h4-7,10H2,1-3H3,(H,11,12);1-4,10H,5-6H2,(H,11,12)
InChIKeyQZXCLPLMBKZCTE-UHFFFAOYSA-N
MW370.45 g/mol
LogP1.89
Rot. Bonds8

About tert-butyl N-(4-aminobutyl)carbamate;2-[4-(hydroxymethyl)phenoxy]acetic acid

tert-butyl N-(4-aminobutyl)carbamate;2-[4-(hydroxymethyl)phenoxy]acetic acid (PubChem CID 135207377) has the molecular formula C18H30N2O6 and a molecular weight of 370.45 g/mol. Its IUPAC name is tert-butyl N-(4-aminobutyl)carbamate;2-[4-(hydroxymethyl)phenoxy]acetic acid.

Molecular Properties

Compound Nametert-butyl N-(4-aminobutyl)carbamate;2-[4-(hydroxymethyl)phenoxy]acetic acid
PubChem CID135207377
Molecular FormulaC18H30N2O6
Molecular Weight370.45 g/mol
Exact Mass370.21
IUPAC Nametert-butyl N-(4-aminobutyl)carbamate;2-[4-(hydroxymethyl)phenoxy]acetic acid
SMILESCC(C)(C)OC(=O)NCCCCN.O=C(O)COc1ccc(CO)cc1
InChIInChI=1S/C9H20N2O2.C9H10O4/c1-9(2,3)13-8(12)11-7-5-4-6-10;10-5-7-1-3-8(4-2-7)13-6-9(11)12/h4-7,10H2,1-3H3,(H,11,12);1-4,10H,5-6H2,(H,11,12)
InChIKeyQZXCLPLMBKZCTE-UHFFFAOYSA-N
XLogP1.89
TPSA131.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[4-(hydroxymethyl)phenoxy]ethyl]carbamate
CID 122451762
tert-butyl N-[4-[4-(2-hydroxyethoxy)phenyl]butyl]carbamate
CID 11500545
2-bromoacetic acid;tert-butyl N-(6-aminohexyl)carbamate
CID 87525773
tert-butyl N-[2-[4-(hydroxymethyl)phenyl]ethyl]carbamate
CID 22337080
tert-butyl N-[[4-(2-aminoethoxy)phenyl]methyl]carbamate
CID 156874052
ethyl acetate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-[4-(4-aminobutyl)phenoxy]acetate
CID 67351832
tert-butyl N-[[4-(2-amino-2-oxoethoxy)phenyl]methyl]carbamate
CID 54547080
methyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]acetate
CID 59456133
tert-butyl N-[2-[4-(4-aminobutyl)anilino]ethyl]carbamate
CID 58664817
methyl (2S)-2-amino-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]propanoate
CID 15850730
tert-butyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-ynyl]carbamate
CID 121231499
tert-butyl N-[2-[4-(3-hydroxypropyl)phenoxy]ethyl]carbamate
CID 162639917

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-aminobutyl)carbamate;2-[4-(hydroxymethyl)phenoxy]acetic acid?
The IUPAC name of tert-butyl N-(4-aminobutyl)carbamate;2-[4-(hydroxymethyl)phenoxy]acetic acid (CID 135207377) is tert-butyl N-(4-aminobutyl)carbamate;2-[4-(hydroxymethyl)phenoxy]acetic acid.
What is the SMILES notation for tert-butyl N-(4-aminobutyl)carbamate;2-[4-(hydroxymethyl)phenoxy]acetic acid?
The canonical SMILES for tert-butyl N-(4-aminobutyl)carbamate;2-[4-(hydroxymethyl)phenoxy]acetic acid is CC(C)(C)OC(=O)NCCCCN.O=C(O)COc1ccc(CO)cc1.
What is the InChIKey of tert-butyl N-(4-aminobutyl)carbamate;2-[4-(hydroxymethyl)phenoxy]acetic acid?
The InChIKey is QZXCLPLMBKZCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O2.C9H10O4/c1-9(2,3)13-8(12)11-7-5-4-6-10;10-5-7-1-3-8(4-2-7)13-6-9(11)12/h4-7,10H2,1-3H3,(H,11,12);1-4,10H,5-6H2,(H,11,12).
What are the key properties of tert-butyl N-(4-aminobutyl)carbamate;2-[4-(hydroxymethyl)phenoxy]acetic acid?
tert-butyl N-(4-aminobutyl)carbamate;2-[4-(hydroxymethyl)phenoxy]acetic acid has a molecular weight of 370.45 g/mol, XLogP of 1.89, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-aminobutyl)carbamate;2-[4-(hydroxymethyl)phenoxy]acetic acid is sourced from PubChem (CID 135207377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).