9H-fluoren-9-ylmethyl N-[(3S,6S)-3-carbonochloridoyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate

C23H21ClN2O4S — CID 162479031

IUPAC9H-fluoren-9-ylmethyl N-[(3S,6S)-3-carbonochloridoyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate
SMILESO=C(N[C@H]1CCC2SC[C@@H](C(=O)Cl)N2C1=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C23H21ClN2O4S/c24-21(27)19-12-31-20-10-9-18(22(28)26(19)20)25-23(29)30-11-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,17-20H,9-12H2,(H,25,29)/t18-,19-,20?/m0/s1
InChIKeyNMCWTBKOKKCXID-NFBCFJMWSA-N
MW456.95 g/mol
LogP3.72
Rot. Bonds4

About 9H-fluoren-9-ylmethyl N-[(3S,6S)-3-carbonochloridoyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate

9H-fluoren-9-ylmethyl N-[(3S,6S)-3-carbonochloridoyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate (PubChem CID 162479031) has the molecular formula C23H21ClN2O4S and a molecular weight of 456.95 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(3S,6S)-3-carbonochloridoyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(3S,6S)-3-carbonochloridoyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate
PubChem CID162479031
Molecular FormulaC23H21ClN2O4S
Molecular Weight456.95 g/mol
Exact Mass456.09
IUPAC Name9H-fluoren-9-ylmethyl N-[(3S,6S)-3-carbonochloridoyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate
SMILESO=C(N[C@H]1CCC2SC[C@@H](C(=O)Cl)N2C1=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C23H21ClN2O4S/c24-21(27)19-12-31-20-10-9-18(22(28)26(19)20)25-23(29)30-11-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,17-20H,9-12H2,(H,25,29)/t18-,19-,20?/m0/s1
InChIKeyNMCWTBKOKKCXID-NFBCFJMWSA-N
XLogP3.72
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.95
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S,7S,9aR)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizine-4-carboxylic acid
CID 10598946
(3S,6R,9aR)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid
CID 101134571
(3S,6S,9aS)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid
CID 10694130
methyl (3S,6S,9R,9aS)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-9-methoxy-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate
CID 53386680
9H-fluoren-9-yl N-[(3S,6S,8aS)-3-carbonochloridoyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]-N-methylcarbamate
CID 162478750
(3S,6S,10aR)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-10-methylidene-5-oxo-1,2,3,6,7,10a-hexahydropyrrolo[1,2-a]azocine-3-carboxylic acid
CID 174051531
9H-fluoren-9-ylmethyl N-[(3S)-2-oxooxetan-3-yl]carbamate
CID 11130659
benzyl N-[(3S,6S,7aR)-3-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate
CID 44541361
benzyl N-[(3R,6R,7aS)-3-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate
CID 44541218
2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxopiperidin-1-yl]acetic acid
CID 4712604
(3S,6S,8R,8aR)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-8-hydroxy-5-oxo-8-phenyl-1,2,3,6,7,8a-hexahydroindolizine-3-carboxylic acid
CID 10984073
9H-fluoren-9-ylmethyl N-[(3R)-2,5-dioxooxolan-3-yl]carbamate
CID 102482315

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(3S,6S)-3-carbonochloridoyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(3S,6S)-3-carbonochloridoyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate (CID 162479031) is 9H-fluoren-9-ylmethyl N-[(3S,6S)-3-carbonochloridoyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(3S,6S)-3-carbonochloridoyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(3S,6S)-3-carbonochloridoyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate is O=C(N[C@H]1CCC2SC[C@@H](C(=O)Cl)N2C1=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(3S,6S)-3-carbonochloridoyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate?
The InChIKey is NMCWTBKOKKCXID-NFBCFJMWSA-N. The full InChI is InChI=1S/C23H21ClN2O4S/c24-21(27)19-12-31-20-10-9-18(22(28)26(19)20)25-23(29)30-11-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,17-20H,9-12H2,(H,25,29)/t18-,19-,20?/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(3S,6S)-3-carbonochloridoyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate?
9H-fluoren-9-ylmethyl N-[(3S,6S)-3-carbonochloridoyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate has a molecular weight of 456.95 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(3S,6S)-3-carbonochloridoyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate is sourced from PubChem (CID 162479031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).