tert-butyl 3-[1-(4-amino-3-methoxycyclohexa-1,5-dien-1-yl)piperidin-4-yl]propanoate

C19H32N2O3 — CID 147081374

IUPACtert-butyl 3-[1-(4-amino-3-methoxycyclohexa-1,5-dien-1-yl)piperidin-4-yl]propanoate
SMILESCOC1C=C(N2CCC(CCC(=O)OC(C)(C)C)CC2)C=CC1N
InChIInChI=1S/C19H32N2O3/c1-19(2,3)24-18(22)8-5-14-9-11-21(12-10-14)15-6-7-16(20)17(13-15)23-4/h6-7,13-14,16-17H,5,8-12,20H2,1-4H3
InChIKeyBGZHDNHVYQUQBN-UHFFFAOYSA-N
MW336.48 g/mol
LogP2.62
Rot. Bonds5

About tert-butyl 3-[1-(4-amino-3-methoxycyclohexa-1,5-dien-1-yl)piperidin-4-yl]propanoate

tert-butyl 3-[1-(4-amino-3-methoxycyclohexa-1,5-dien-1-yl)piperidin-4-yl]propanoate (PubChem CID 147081374) has the molecular formula C19H32N2O3 and a molecular weight of 336.48 g/mol. Its IUPAC name is tert-butyl 3-[1-(4-amino-3-methoxycyclohexa-1,5-dien-1-yl)piperidin-4-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[1-(4-amino-3-methoxycyclohexa-1,5-dien-1-yl)piperidin-4-yl]propanoate
PubChem CID147081374
Molecular FormulaC19H32N2O3
Molecular Weight336.48 g/mol
Exact Mass336.24
IUPAC Nametert-butyl 3-[1-(4-amino-3-methoxycyclohexa-1,5-dien-1-yl)piperidin-4-yl]propanoate
SMILESCOC1C=C(N2CCC(CCC(=O)OC(C)(C)C)CC2)C=CC1N
InChIInChI=1S/C19H32N2O3/c1-19(2,3)24-18(22)8-5-14-9-11-21(12-10-14)15-6-7-16(20)17(13-15)23-4/h6-7,13-14,16-17H,5,8-12,20H2,1-4H3
InChIKeyBGZHDNHVYQUQBN-UHFFFAOYSA-N
XLogP2.62
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-(4-ethylcyclohexyl)propanoate
CID 58103664
tert-butyl 3-[1-(4-ethoxy-6-formylpyrimidin-2-yl)piperidin-4-yl]propanoate
CID 162046448
tert-butyl 3-(3-methylidenecyclobutyl)propanoate
CID 159592323
tert-butyl 3-[4-(2-hydroxyethyl)piperidin-1-yl]propanoate
CID 70085519
tert-butyl 2-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperidin-4-yl]acetate
CID 171697727
tert-butyl 3-[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoate
CID 147711926
CID 166471893
CID 166471893
tert-butyl 3-[3-(hydroxymethyl)pyrrolidin-1-yl]propanoate
CID 115643028
tert-butyl 2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]acetate;ethane
CID 166113585
tert-butyl 3-(3-aminopiperidin-1-yl)propanoate
CID 116662806
tert-butyl N-[2-[4-(3-amino-4-chlorocyclohexa-1,5-dien-1-yl)piperazin-1-yl]sulfinylethyl]carbamate
CID 135198522
tert-butyl 3-[(3S)-1-[6-amino-2-methyl-3-(2,4,6-trifluorophenoxy)phenyl]piperidin-3-yl]propanoate
CID 167550000

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(4-amino-3-methoxycyclohexa-1,5-dien-1-yl)piperidin-4-yl]propanoate?
The IUPAC name of tert-butyl 3-[1-(4-amino-3-methoxycyclohexa-1,5-dien-1-yl)piperidin-4-yl]propanoate (CID 147081374) is tert-butyl 3-[1-(4-amino-3-methoxycyclohexa-1,5-dien-1-yl)piperidin-4-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[1-(4-amino-3-methoxycyclohexa-1,5-dien-1-yl)piperidin-4-yl]propanoate?
The canonical SMILES for tert-butyl 3-[1-(4-amino-3-methoxycyclohexa-1,5-dien-1-yl)piperidin-4-yl]propanoate is COC1C=C(N2CCC(CCC(=O)OC(C)(C)C)CC2)C=CC1N.
What is the InChIKey of tert-butyl 3-[1-(4-amino-3-methoxycyclohexa-1,5-dien-1-yl)piperidin-4-yl]propanoate?
The InChIKey is BGZHDNHVYQUQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O3/c1-19(2,3)24-18(22)8-5-14-9-11-21(12-10-14)15-6-7-16(20)17(13-15)23-4/h6-7,13-14,16-17H,5,8-12,20H2,1-4H3.
What are the key properties of tert-butyl 3-[1-(4-amino-3-methoxycyclohexa-1,5-dien-1-yl)piperidin-4-yl]propanoate?
tert-butyl 3-[1-(4-amino-3-methoxycyclohexa-1,5-dien-1-yl)piperidin-4-yl]propanoate has a molecular weight of 336.48 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(4-amino-3-methoxycyclohexa-1,5-dien-1-yl)piperidin-4-yl]propanoate is sourced from PubChem (CID 147081374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).