tert-butyl N-[(1S,4S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxycyclopentyl]carbamate

C19H28N2O3 — CID 163807707

IUPACtert-butyl N-[(1S,4S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxycyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC(N2CCc3ccccc3C2)[C@@H](O)C1
InChIInChI=1S/C19H28N2O3/c1-19(2,3)24-18(23)20-15-10-16(17(22)11-15)21-9-8-13-6-4-5-7-14(13)12-21/h4-7,15-17,22H,8-12H2,1-3H3,(H,20,23)/t15-,16?,17-/m0/s1
InChIKeyNKLWOBLXTPVMLV-QRFGZVGRSA-N
MW332.44 g/mol
LogP2.46
Rot. Bonds2

About tert-butyl N-[(1S,4S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxycyclopentyl]carbamate

tert-butyl N-[(1S,4S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxycyclopentyl]carbamate (PubChem CID 163807707) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is tert-butyl N-[(1S,4S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxycyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,4S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxycyclopentyl]carbamate
PubChem CID163807707
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Nametert-butyl N-[(1S,4S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxycyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC(N2CCc3ccccc3C2)[C@@H](O)C1
InChIInChI=1S/C19H28N2O3/c1-19(2,3)24-18(23)20-15-10-16(17(22)11-15)21-9-8-13-6-4-5-7-14(13)12-21/h4-7,15-17,22H,8-12H2,1-3H3,(H,20,23)/t15-,16?,17-/m0/s1
InChIKeyNKLWOBLXTPVMLV-QRFGZVGRSA-N
XLogP2.46
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(1S,4S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxycyclopentyl]carbamate with MolForge

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Related Compounds

tert-butyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidine-1-carboxylate
CID 67537517
tert-butyl N-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 129371230
tert-butyl (4R,5R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyazepane-1-carboxylate
CID 168859638
tert-butyl N-[3-(2,3-dihydro-1H-inden-2-ylamino)cyclopentyl]carbamate
CID 107849928
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxycyclopentyl] acetate
CID 168859659
tert-butyl N-[2-(1,2,3,4-tetrahydronaphthalen-2-ylamino)cyclopropyl]carbamate
CID 107237938
tert-butyl N-[(1R,2R)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]carbamate
CID 164603518
(2S)-4-amino-2-(3,4-dihydro-1H-isoquinolin-2-yl)cyclopentan-1-ol
CID 165046428
(1S,2S,4R)-4-amino-2-(3,4-dihydro-1H-isoquinolin-2-yl)cyclopentan-1-ol
CID 163856851
tert-butyl N-(8-phenyl-8-azabicyclo[3.2.1]octan-3-yl)carbamate
CID 167388554
tert-butyl N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate
CID 110456704
tert-butyl N-[1-[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730863

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxycyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,4S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxycyclopentyl]carbamate (CID 163807707) is tert-butyl N-[(1S,4S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxycyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,4S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxycyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,4S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxycyclopentyl]carbamate is CC(C)(C)OC(=O)N[C@H]1CC(N2CCc3ccccc3C2)[C@@H](O)C1.
What is the InChIKey of tert-butyl N-[(1S,4S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxycyclopentyl]carbamate?
The InChIKey is NKLWOBLXTPVMLV-QRFGZVGRSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-19(2,3)24-18(23)20-15-10-16(17(22)11-15)21-9-8-13-6-4-5-7-14(13)12-21/h4-7,15-17,22H,8-12H2,1-3H3,(H,20,23)/t15-,16?,17-/m0/s1.
What are the key properties of tert-butyl N-[(1S,4S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxycyclopentyl]carbamate?
tert-butyl N-[(1S,4S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxycyclopentyl]carbamate has a molecular weight of 332.44 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,4S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxycyclopentyl]carbamate is sourced from PubChem (CID 163807707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).