methyl 8-[3-(1-hydroxycyclobutyl)propylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate

C19H27NO3 — CID 167973508

IUPACmethyl 8-[3-(1-hydroxycyclobutyl)propylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(NCCCC1(O)CCC1)CCC2
InChIInChI=1S/C19H27NO3/c1-23-18(21)15-8-7-14-5-2-6-17(16(14)13-15)20-12-4-11-19(22)9-3-10-19/h7-8,13,17,20,22H,2-6,9-12H2,1H3
InChIKeyBSIWQKZWXWYWMP-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.14
Rot. Bonds6

About methyl 8-[3-(1-hydroxycyclobutyl)propylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate

methyl 8-[3-(1-hydroxycyclobutyl)propylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate (PubChem CID 167973508) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is methyl 8-[3-(1-hydroxycyclobutyl)propylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-[3-(1-hydroxycyclobutyl)propylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
PubChem CID167973508
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Namemethyl 8-[3-(1-hydroxycyclobutyl)propylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(NCCCC1(O)CCC1)CCC2
InChIInChI=1S/C19H27NO3/c1-23-18(21)15-8-7-14-5-2-6-17(16(14)13-15)20-12-4-11-19(22)9-3-10-19/h7-8,13,17,20,22H,2-6,9-12H2,1H3
InChIKeyBSIWQKZWXWYWMP-UHFFFAOYSA-N
XLogP3.14
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.14
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

methyl (3R)-3-(propan-2-ylamino)-2,3-dihydro-1H-indene-5-carboxylate
CID 66805276
methyl 3-(methylamino)-2,3-dihydro-1H-indene-5-carboxylate
CID 59505320
3-[(7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]propan-1-ol
CID 115765361
methyl (3R)-3-hydroxy-2,3-dihydro-1H-indene-5-carboxylate
CID 155905494
methyl (3R)-3-(cyclopentanecarbonylamino)-2,3-dihydro-1H-indene-5-carboxylate
CID 66805415
(6-methoxycarbonyl-1,2,3,4-tetrahydronaphthalen-1-yl)azanium
CID 163859823
N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-N',N'-dimethylpropane-1,3-diamine
CID 79239077
dimethyl 5-[[2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)acetyl]amino]benzene-1,3-dicarboxylate
CID 3882933
ethyl 3-(ethylamino)-2,3-dihydro-1H-indene-5-carboxylate
CID 66825773
methyl 3-(2,3-dihydro-1H-indene-1-carbonylamino)-2,3-dihydro-1H-indene-5-carboxylate
CID 77170120
4-[(6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]butanamide
CID 79366946
7-methoxy-N-[(1-methylcyclobutyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 103903212

Frequently Asked Questions

What is the IUPAC name of methyl 8-[3-(1-hydroxycyclobutyl)propylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The IUPAC name of methyl 8-[3-(1-hydroxycyclobutyl)propylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate (CID 167973508) is methyl 8-[3-(1-hydroxycyclobutyl)propylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate.
What is the SMILES notation for methyl 8-[3-(1-hydroxycyclobutyl)propylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The canonical SMILES for methyl 8-[3-(1-hydroxycyclobutyl)propylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate is COC(=O)c1ccc2c(c1)C(NCCCC1(O)CCC1)CCC2.
What is the InChIKey of methyl 8-[3-(1-hydroxycyclobutyl)propylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The InChIKey is BSIWQKZWXWYWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-23-18(21)15-8-7-14-5-2-6-17(16(14)13-15)20-12-4-11-19(22)9-3-10-19/h7-8,13,17,20,22H,2-6,9-12H2,1H3.
What are the key properties of methyl 8-[3-(1-hydroxycyclobutyl)propylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
methyl 8-[3-(1-hydroxycyclobutyl)propylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate has a molecular weight of 317.43 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[3-(1-hydroxycyclobutyl)propylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 167973508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).