methyl (1S,4R)-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate

C19H20N2O4 — CID 69345849

IUPACmethyl (1S,4R)-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
SMILESCOC(=O)[C@H]1NC[C@H](NC(=O)OCc2ccccc2)c2ccccc21
InChIInChI=1S/C19H20N2O4/c1-24-18(22)17-15-10-6-5-9-14(15)16(11-20-17)21-19(23)25-12-13-7-3-2-4-8-13/h2-10,16-17,20H,11-12H2,1H3,(H,21,23)/t16-,17-/m0/s1
InChIKeyWBBNVWPMUBDMET-IRXDYDNUSA-N
MW340.38 g/mol
LogP2.47
Rot. Bonds4

About methyl (1S,4R)-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate

methyl (1S,4R)-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate (PubChem CID 69345849) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is methyl (1S,4R)-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4R)-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
PubChem CID69345849
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Namemethyl (1S,4R)-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
SMILESCOC(=O)[C@H]1NC[C@H](NC(=O)OCc2ccccc2)c2ccccc21
InChIInChI=1S/C19H20N2O4/c1-24-18(22)17-15-10-6-5-9-14(15)16(11-20-17)21-19(23)25-12-13-7-3-2-4-8-13/h2-10,16-17,20H,11-12H2,1H3,(H,21,23)/t16-,17-/m0/s1
InChIKeyWBBNVWPMUBDMET-IRXDYDNUSA-N
XLogP2.47
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (1S,4R)-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate with MolForge

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Related Compounds

benzyl N-(2,3-dihydro-1H-indol-3-yl)carbamate;hydrochloride
CID 139270731
methyl (1S,4R)-2-carbonochloridoyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 87793698
methyl (1R,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 102370724
benzyl N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate
CID 15896226
benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 70892702
benzyl N-(1-methyl-3,4-dihydro-2H-quinolin-4-yl)carbamate
CID 110751410
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-(2-azabicyclo[2.1.1]hexan-5-yl)carbamate
CID 122156999
benzyl N-[(2R,3R)-3-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 143231679
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
(2S,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carboxylic acid
CID 45072529

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4R)-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
The IUPAC name of methyl (1S,4R)-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate (CID 69345849) is methyl (1S,4R)-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate.
What is the SMILES notation for methyl (1S,4R)-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
The canonical SMILES for methyl (1S,4R)-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate is COC(=O)[C@H]1NC[C@H](NC(=O)OCc2ccccc2)c2ccccc21.
What is the InChIKey of methyl (1S,4R)-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
The InChIKey is WBBNVWPMUBDMET-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-24-18(22)17-15-10-6-5-9-14(15)16(11-20-17)21-19(23)25-12-13-7-3-2-4-8-13/h2-10,16-17,20H,11-12H2,1H3,(H,21,23)/t16-,17-/m0/s1.
What are the key properties of methyl (1S,4R)-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
methyl (1S,4R)-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate has a molecular weight of 340.38 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4R)-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate is sourced from PubChem (CID 69345849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).