methyl (1S,4R)-2-carbonochloridoyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-1-carboxylate

C20H19ClN2O5 — CID 87793698

IUPACmethyl (1S,4R)-2-carbonochloridoyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-1-carboxylate
SMILESCOC(=O)[C@@H]1c2ccccc2[C@@H](NC(=O)OCc2ccccc2)CN1C(=O)Cl
InChIInChI=1S/C20H19ClN2O5/c1-27-18(24)17-15-10-6-5-9-14(15)16(11-23(17)19(21)25)22-20(26)28-12-13-7-3-2-4-8-13/h2-10,16-17H,11-12H2,1H3,(H,22,26)/t16-,17-/m0/s1
InChIKeyLEHIDTWFCZXXOL-IRXDYDNUSA-N
MW402.83 g/mol
LogP3.54
Rot. Bonds4

About methyl (1S,4R)-2-carbonochloridoyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-1-carboxylate

methyl (1S,4R)-2-carbonochloridoyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-1-carboxylate (PubChem CID 87793698) has the molecular formula C20H19ClN2O5 and a molecular weight of 402.83 g/mol. Its IUPAC name is methyl (1S,4R)-2-carbonochloridoyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4R)-2-carbonochloridoyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-1-carboxylate
PubChem CID87793698
Molecular FormulaC20H19ClN2O5
Molecular Weight402.83 g/mol
Exact Mass402.10
IUPAC Namemethyl (1S,4R)-2-carbonochloridoyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-1-carboxylate
SMILESCOC(=O)[C@@H]1c2ccccc2[C@@H](NC(=O)OCc2ccccc2)CN1C(=O)Cl
InChIInChI=1S/C20H19ClN2O5/c1-27-18(24)17-15-10-6-5-9-14(15)16(11-23(17)19(21)25)22-20(26)28-12-13-7-3-2-4-8-13/h2-10,16-17H,11-12H2,1H3,(H,22,26)/t16-,17-/m0/s1
InChIKeyLEHIDTWFCZXXOL-IRXDYDNUSA-N
XLogP3.54
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.83
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

methyl (1S,4R)-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 69345849
benzyl N-[(3S)-1-amino-2-oxoazetidin-3-yl]carbamate
CID 13132707
benzyl N-(2,3-dihydro-1H-indol-3-yl)carbamate;hydrochloride
CID 139270731
cis-methyl (1S,3R)-3-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 124632395
2-[2-oxo-3-(phenylmethoxycarbonylamino)azetidin-1-yl]acetic acid
CID 23213435
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-(1-methyl-3,4-dihydro-2H-quinolin-4-yl)carbamate
CID 110751410
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
methyl (1R,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 102370724
methyl 5-hydroxy-2-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate
CID 20614151
benzyl N-(3-iodocyclobutyl)carbamate
CID 177035256

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4R)-2-carbonochloridoyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The IUPAC name of methyl (1S,4R)-2-carbonochloridoyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-1-carboxylate (CID 87793698) is methyl (1S,4R)-2-carbonochloridoyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-1-carboxylate.
What is the SMILES notation for methyl (1S,4R)-2-carbonochloridoyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The canonical SMILES for methyl (1S,4R)-2-carbonochloridoyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-1-carboxylate is COC(=O)[C@@H]1c2ccccc2[C@@H](NC(=O)OCc2ccccc2)CN1C(=O)Cl.
What is the InChIKey of methyl (1S,4R)-2-carbonochloridoyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The InChIKey is LEHIDTWFCZXXOL-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H19ClN2O5/c1-27-18(24)17-15-10-6-5-9-14(15)16(11-23(17)19(21)25)22-20(26)28-12-13-7-3-2-4-8-13/h2-10,16-17H,11-12H2,1H3,(H,22,26)/t16-,17-/m0/s1.
What are the key properties of methyl (1S,4R)-2-carbonochloridoyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-1-carboxylate?
methyl (1S,4R)-2-carbonochloridoyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-1-carboxylate has a molecular weight of 402.83 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4R)-2-carbonochloridoyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-1-carboxylate is sourced from PubChem (CID 87793698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).