tert-butyl N-[(2R)-4-chloro-2-(hydroxymethyl)-6-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methoxy]-2,3-dihydro-1H-inden-1-yl]carbamate

C24H35ClN2O6 — CID 166766634

IUPACtert-butyl N-[(2R)-4-chloro-2-(hydroxymethyl)-6-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methoxy]-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1c2cc(OCC3(NC(=O)OC(C)(C)C)CC3)cc(Cl)c2C[C@H]1CO
InChIInChI=1S/C24H35ClN2O6/c1-22(2,3)32-20(29)26-19-14(12-28)9-16-17(19)10-15(11-18(16)25)31-13-24(7-8-24)27-21(30)33-23(4,5)6/h10-11,14,19,28H,7-9,12-13H2,1-6H3,(H,26,29)(H,27,30)/t14-,19?/m0/s1
InChIKeyOYHKNAUUNPXKOF-KTQQKIMGSA-N
MW483.01 g/mol
LogP4.51
Rot. Bonds6

About tert-butyl N-[(2R)-4-chloro-2-(hydroxymethyl)-6-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methoxy]-2,3-dihydro-1H-inden-1-yl]carbamate

tert-butyl N-[(2R)-4-chloro-2-(hydroxymethyl)-6-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methoxy]-2,3-dihydro-1H-inden-1-yl]carbamate (PubChem CID 166766634) has the molecular formula C24H35ClN2O6 and a molecular weight of 483.01 g/mol. Its IUPAC name is tert-butyl N-[(2R)-4-chloro-2-(hydroxymethyl)-6-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methoxy]-2,3-dihydro-1H-inden-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-4-chloro-2-(hydroxymethyl)-6-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methoxy]-2,3-dihydro-1H-inden-1-yl]carbamate
PubChem CID166766634
Molecular FormulaC24H35ClN2O6
Molecular Weight483.01 g/mol
Exact Mass482.22
IUPAC Nametert-butyl N-[(2R)-4-chloro-2-(hydroxymethyl)-6-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methoxy]-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1c2cc(OCC3(NC(=O)OC(C)(C)C)CC3)cc(Cl)c2C[C@H]1CO
InChIInChI=1S/C24H35ClN2O6/c1-22(2,3)32-20(29)26-19-14(12-28)9-16-17(19)10-15(11-18(16)25)31-13-24(7-8-24)27-21(30)33-23(4,5)6/h10-11,14,19,28H,7-9,12-13H2,1-6H3,(H,26,29)(H,27,30)/t14-,19?/m0/s1
InChIKeyOYHKNAUUNPXKOF-KTQQKIMGSA-N
XLogP4.51
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.01
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-4-chloro-2-(hydroxymethyl)-6-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methoxy]-2,3-dihydro-1H-inden-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-4-chloro-2-(hydroxymethyl)-6-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methoxy]-2,3-dihydro-1H-inden-1-yl]carbamate (CID 166766634) is tert-butyl N-[(2R)-4-chloro-2-(hydroxymethyl)-6-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methoxy]-2,3-dihydro-1H-inden-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-4-chloro-2-(hydroxymethyl)-6-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methoxy]-2,3-dihydro-1H-inden-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-4-chloro-2-(hydroxymethyl)-6-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methoxy]-2,3-dihydro-1H-inden-1-yl]carbamate is CC(C)(C)OC(=O)NC1c2cc(OCC3(NC(=O)OC(C)(C)C)CC3)cc(Cl)c2C[C@H]1CO.
What is the InChIKey of tert-butyl N-[(2R)-4-chloro-2-(hydroxymethyl)-6-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methoxy]-2,3-dihydro-1H-inden-1-yl]carbamate?
The InChIKey is OYHKNAUUNPXKOF-KTQQKIMGSA-N. The full InChI is InChI=1S/C24H35ClN2O6/c1-22(2,3)32-20(29)26-19-14(12-28)9-16-17(19)10-15(11-18(16)25)31-13-24(7-8-24)27-21(30)33-23(4,5)6/h10-11,14,19,28H,7-9,12-13H2,1-6H3,(H,26,29)(H,27,30)/t14-,19?/m0/s1.
What are the key properties of tert-butyl N-[(2R)-4-chloro-2-(hydroxymethyl)-6-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methoxy]-2,3-dihydro-1H-inden-1-yl]carbamate?
tert-butyl N-[(2R)-4-chloro-2-(hydroxymethyl)-6-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methoxy]-2,3-dihydro-1H-inden-1-yl]carbamate has a molecular weight of 483.01 g/mol, XLogP of 4.51, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-4-chloro-2-(hydroxymethyl)-6-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methoxy]-2,3-dihydro-1H-inden-1-yl]carbamate is sourced from PubChem (CID 166766634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).