[(1R,2S)-2-(phenylmethoxycarbonylamino)-2,3-dihydro-1H-inden-1-yl] acetate

C19H19NO4 — CID 100985430

IUPAC[(1R,2S)-2-(phenylmethoxycarbonylamino)-2,3-dihydro-1H-inden-1-yl] acetate
SMILESCC(=O)O[C@@H]1c2ccccc2C[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C19H19NO4/c1-13(21)24-18-16-10-6-5-9-15(16)11-17(18)20-19(22)23-12-14-7-3-2-4-8-14/h2-10,17-18H,11-12H2,1H3,(H,20,22)/t17-,18+/m0/s1
InChIKeyJOZMNXUVEPQQJA-ZWKOTPCHSA-N
MW325.36 g/mol
LogP3.14
Rot. Bonds4

About [(1R,2S)-2-(phenylmethoxycarbonylamino)-2,3-dihydro-1H-inden-1-yl] acetate

[(1R,2S)-2-(phenylmethoxycarbonylamino)-2,3-dihydro-1H-inden-1-yl] acetate (PubChem CID 100985430) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is [(1R,2S)-2-(phenylmethoxycarbonylamino)-2,3-dihydro-1H-inden-1-yl] acetate.

Molecular Properties

Compound Name[(1R,2S)-2-(phenylmethoxycarbonylamino)-2,3-dihydro-1H-inden-1-yl] acetate
PubChem CID100985430
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name[(1R,2S)-2-(phenylmethoxycarbonylamino)-2,3-dihydro-1H-inden-1-yl] acetate
SMILESCC(=O)O[C@@H]1c2ccccc2C[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C19H19NO4/c1-13(21)24-18-16-10-6-5-9-15(16)11-17(18)20-19(22)23-12-14-7-3-2-4-8-14/h2-10,17-18H,11-12H2,1H3,(H,20,22)/t17-,18+/m0/s1
InChIKeyJOZMNXUVEPQQJA-ZWKOTPCHSA-N
XLogP3.14
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[(2R,3R)-3-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 143231679
benzyl N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate
CID 15896226
tert-butyl N-[(1S,2R)-1-(4-phenylmethoxyphenoxy)-2,3-dihydro-1H-inden-2-yl]carbamate
CID 67647320
ethyl 2-[(1R,3R)-1-hydroxy-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 91608810
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-[(2R,3R,4R)-4-(cyanomethyl)-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 91171384
ethyl 3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 69204218
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 70892702
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-[3-(2,3-dihydro-1H-inden-2-ylamino)cyclobutyl]carbamate
CID 107850007
[(1S,6R)-6-(phenylmethoxycarbonylamino)cyclohex-3-en-1-yl]methyl acetate
CID 14320491

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-(phenylmethoxycarbonylamino)-2,3-dihydro-1H-inden-1-yl] acetate?
The IUPAC name of [(1R,2S)-2-(phenylmethoxycarbonylamino)-2,3-dihydro-1H-inden-1-yl] acetate (CID 100985430) is [(1R,2S)-2-(phenylmethoxycarbonylamino)-2,3-dihydro-1H-inden-1-yl] acetate.
What is the SMILES notation for [(1R,2S)-2-(phenylmethoxycarbonylamino)-2,3-dihydro-1H-inden-1-yl] acetate?
The canonical SMILES for [(1R,2S)-2-(phenylmethoxycarbonylamino)-2,3-dihydro-1H-inden-1-yl] acetate is CC(=O)O[C@@H]1c2ccccc2C[C@@H]1NC(=O)OCc1ccccc1.
What is the InChIKey of [(1R,2S)-2-(phenylmethoxycarbonylamino)-2,3-dihydro-1H-inden-1-yl] acetate?
The InChIKey is JOZMNXUVEPQQJA-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H19NO4/c1-13(21)24-18-16-10-6-5-9-15(16)11-17(18)20-19(22)23-12-14-7-3-2-4-8-14/h2-10,17-18H,11-12H2,1H3,(H,20,22)/t17-,18+/m0/s1.
What are the key properties of [(1R,2S)-2-(phenylmethoxycarbonylamino)-2,3-dihydro-1H-inden-1-yl] acetate?
[(1R,2S)-2-(phenylmethoxycarbonylamino)-2,3-dihydro-1H-inden-1-yl] acetate has a molecular weight of 325.36 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-(phenylmethoxycarbonylamino)-2,3-dihydro-1H-inden-1-yl] acetate is sourced from PubChem (CID 100985430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).