tert-butyl N-[(3S,4S)-7-chloro-3-[(2S)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-4-yl]carbamate

C17H24ClNO5 — CID 177204839

IUPACtert-butyl N-[(3S,4S)-7-chloro-3-[(2S)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-4-yl]carbamate
SMILESC[C@H](O)CO[C@@H]1COc2cc(Cl)ccc2[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C17H24ClNO5/c1-10(20)8-22-14-9-23-13-7-11(18)5-6-12(13)15(14)19-16(21)24-17(2,3)4/h5-7,10,14-15,20H,8-9H2,1-4H3,(H,19,21)/t10-,14+,15-/m0/s1
InChIKeyZURWQWDWPSSKMP-VQISRLSMSA-N
MW357.83 g/mol
LogP3.06
Rot. Bonds4

About tert-butyl N-[(3S,4S)-7-chloro-3-[(2S)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-4-yl]carbamate

tert-butyl N-[(3S,4S)-7-chloro-3-[(2S)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-4-yl]carbamate (PubChem CID 177204839) has the molecular formula C17H24ClNO5 and a molecular weight of 357.83 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-7-chloro-3-[(2S)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-7-chloro-3-[(2S)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-4-yl]carbamate
PubChem CID177204839
Molecular FormulaC17H24ClNO5
Molecular Weight357.83 g/mol
Exact Mass357.13
IUPAC Nametert-butyl N-[(3S,4S)-7-chloro-3-[(2S)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-4-yl]carbamate
SMILESC[C@H](O)CO[C@@H]1COc2cc(Cl)ccc2[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C17H24ClNO5/c1-10(20)8-22-14-9-23-13-7-11(18)5-6-12(13)15(14)19-16(21)24-17(2,3)4/h5-7,10,14-15,20H,8-9H2,1-4H3,(H,19,21)/t10-,14+,15-/m0/s1
InChIKeyZURWQWDWPSSKMP-VQISRLSMSA-N
XLogP3.06
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.83
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(3S,4S)-7-chloro-3-[(2S)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-4-yl]carbamate with MolForge

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Related Compounds

butyl N-[(3R,4R)-7-chloro-3-[(2S)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 177205061
tert-butyl N-[(3R)-8-chloro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
CID 59362122
tert-butyl N-[(3S,4S)-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]carbamate
CID 146234658
tert-butyl N-[(3R)-6-methoxy-2,3-dihydro-1-benzofuran-3-yl]carbamate
CID 134129728
tert-butyl N-[(3S,4R)-6-chloro-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]carbamate
CID 15743518
tert-butyl N-[3-[(2,4-dichlorophenyl)methylamino]cyclobutyl]carbamate
CID 107238824
tert-butyl N-[4-[(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)amino]butan-2-yl]carbamate
CID 107246919
tert-butyl N-[4-[(3-chlorophenyl)methylamino]cyclohexyl]carbamate
CID 86277390
tert-butyl N-[2-[(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)amino]propyl]carbamate
CID 107248143
tert-butyl N-[3-[(4-chlorophenyl)methylamino]cyclobutyl]carbamate
CID 80558975
tert-butyl N-[(5R,6S)-2-chloro-6-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]carbamate
CID 177204659
tert-butyl 8-chlorospiro[4,4a,5,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3,4'-piperidine]-1'-carboxylate
CID 139526076

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-7-chloro-3-[(2S)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S)-7-chloro-3-[(2S)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-4-yl]carbamate (CID 177204839) is tert-butyl N-[(3S,4S)-7-chloro-3-[(2S)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S)-7-chloro-3-[(2S)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S)-7-chloro-3-[(2S)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-4-yl]carbamate is C[C@H](O)CO[C@@H]1COc2cc(Cl)ccc2[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S,4S)-7-chloro-3-[(2S)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-4-yl]carbamate?
The InChIKey is ZURWQWDWPSSKMP-VQISRLSMSA-N. The full InChI is InChI=1S/C17H24ClNO5/c1-10(20)8-22-14-9-23-13-7-11(18)5-6-12(13)15(14)19-16(21)24-17(2,3)4/h5-7,10,14-15,20H,8-9H2,1-4H3,(H,19,21)/t10-,14+,15-/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S)-7-chloro-3-[(2S)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-4-yl]carbamate?
tert-butyl N-[(3S,4S)-7-chloro-3-[(2S)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-4-yl]carbamate has a molecular weight of 357.83 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S)-7-chloro-3-[(2S)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-4-yl]carbamate is sourced from PubChem (CID 177204839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).