tert-butyl N-[2-[(1R,4R,5S,6S)-4-hydroxy-3-oxo-5-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-2-oxabicyclo[2.2.2]oct-7-en-6-yl]ethyl]carbamate

C21H30N2O8 — CID 177442095

IUPACtert-butyl N-[2-[(1R,4R,5S,6S)-4-hydroxy-3-oxo-5-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-2-oxabicyclo[2.2.2]oct-7-en-6-yl]ethyl]carbamate
SMILESCC(C)[C@H]1COC(=O)N1C(=O)[C@H]1[C@H](CCNC(=O)OC(C)(C)C)[C@H]2C=C[C@]1(O)C(=O)O2
InChIInChI=1S/C21H30N2O8/c1-11(2)13-10-29-19(27)23(13)16(24)15-12(7-9-22-18(26)31-20(3,4)5)14-6-8-21(15,28)17(25)30-14/h6,8,11-15,28H,7,9-10H2,1-5H3,(H,22,26)/t12-,13-,14-,15-,21-/m1/s1
InChIKeyDOHZRZDWQSDMDM-YJKPJRLFSA-N
MW438.48 g/mol
LogP1.36
Rot. Bonds5

About tert-butyl N-[2-[(1R,4R,5S,6S)-4-hydroxy-3-oxo-5-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-2-oxabicyclo[2.2.2]oct-7-en-6-yl]ethyl]carbamate

tert-butyl N-[2-[(1R,4R,5S,6S)-4-hydroxy-3-oxo-5-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-2-oxabicyclo[2.2.2]oct-7-en-6-yl]ethyl]carbamate (PubChem CID 177442095) has the molecular formula C21H30N2O8 and a molecular weight of 438.48 g/mol. Its IUPAC name is tert-butyl N-[2-[(1R,4R,5S,6S)-4-hydroxy-3-oxo-5-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-2-oxabicyclo[2.2.2]oct-7-en-6-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(1R,4R,5S,6S)-4-hydroxy-3-oxo-5-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-2-oxabicyclo[2.2.2]oct-7-en-6-yl]ethyl]carbamate
PubChem CID177442095
Molecular FormulaC21H30N2O8
Molecular Weight438.48 g/mol
Exact Mass438.20
IUPAC Nametert-butyl N-[2-[(1R,4R,5S,6S)-4-hydroxy-3-oxo-5-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-2-oxabicyclo[2.2.2]oct-7-en-6-yl]ethyl]carbamate
SMILESCC(C)[C@H]1COC(=O)N1C(=O)[C@H]1[C@H](CCNC(=O)OC(C)(C)C)[C@H]2C=C[C@]1(O)C(=O)O2
InChIInChI=1S/C21H30N2O8/c1-11(2)13-10-29-19(27)23(13)16(24)15-12(7-9-22-18(26)31-20(3,4)5)14-6-8-21(15,28)17(25)30-14/h6,8,11-15,28H,7,9-10H2,1-5H3,(H,22,26)/t12-,13-,14-,15-,21-/m1/s1
InChIKeyDOHZRZDWQSDMDM-YJKPJRLFSA-N
XLogP1.36
TPSA131.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[(1R,4R,5S,6S)-4-hydroxy-3-oxo-5-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-2-oxabicyclo[2.2.2]oct-7-en-6-yl]ethyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

(4S)-3-(4-hydroxy-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 100954294
(4S)-3-[(1S,4R,5S)-4-hydroxy-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 101936765
(4S)-3-[(1R,4S,5R)-4-hydroxy-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 102375932

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(1R,4R,5S,6S)-4-hydroxy-3-oxo-5-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-2-oxabicyclo[2.2.2]oct-7-en-6-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(1R,4R,5S,6S)-4-hydroxy-3-oxo-5-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-2-oxabicyclo[2.2.2]oct-7-en-6-yl]ethyl]carbamate (CID 177442095) is tert-butyl N-[2-[(1R,4R,5S,6S)-4-hydroxy-3-oxo-5-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-2-oxabicyclo[2.2.2]oct-7-en-6-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(1R,4R,5S,6S)-4-hydroxy-3-oxo-5-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-2-oxabicyclo[2.2.2]oct-7-en-6-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(1R,4R,5S,6S)-4-hydroxy-3-oxo-5-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-2-oxabicyclo[2.2.2]oct-7-en-6-yl]ethyl]carbamate is CC(C)[C@H]1COC(=O)N1C(=O)[C@H]1[C@H](CCNC(=O)OC(C)(C)C)[C@H]2C=C[C@]1(O)C(=O)O2.
What is the InChIKey of tert-butyl N-[2-[(1R,4R,5S,6S)-4-hydroxy-3-oxo-5-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-2-oxabicyclo[2.2.2]oct-7-en-6-yl]ethyl]carbamate?
The InChIKey is DOHZRZDWQSDMDM-YJKPJRLFSA-N. The full InChI is InChI=1S/C21H30N2O8/c1-11(2)13-10-29-19(27)23(13)16(24)15-12(7-9-22-18(26)31-20(3,4)5)14-6-8-21(15,28)17(25)30-14/h6,8,11-15,28H,7,9-10H2,1-5H3,(H,22,26)/t12-,13-,14-,15-,21-/m1/s1.
What are the key properties of tert-butyl N-[2-[(1R,4R,5S,6S)-4-hydroxy-3-oxo-5-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-2-oxabicyclo[2.2.2]oct-7-en-6-yl]ethyl]carbamate?
tert-butyl N-[2-[(1R,4R,5S,6S)-4-hydroxy-3-oxo-5-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-2-oxabicyclo[2.2.2]oct-7-en-6-yl]ethyl]carbamate has a molecular weight of 438.48 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(1R,4R,5S,6S)-4-hydroxy-3-oxo-5-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-2-oxabicyclo[2.2.2]oct-7-en-6-yl]ethyl]carbamate is sourced from PubChem (CID 177442095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).